NP-MRD: Showing NP-Card for butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate (NP0190937)

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Record Information

Version

2.0

Created at

2022-09-04 07:42:40 UTC

Updated at

2022-09-04 07:42:40 UTC

NP-MRD ID

NP0190937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Description

Butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate is found in Mallotus nudiflorus. Butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523512D          

 31 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -4.8638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    4.6664    3.2278   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.9572   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.3228    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.2704    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.4995    0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.4524   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689   -0.7071   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.2159   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.1884   -2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -2.4644   -2.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -2.9342   -2.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.1435   -4.0256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -2.7245   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5176   -3.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.7683   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.4834   -2.0371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.0032   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.0891   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -0.0823    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -1.2040    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -2.4220    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -3.5859    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -1.1490    2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.0206    3.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.1400    4.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    1.1509    2.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    1.1050    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.3650    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    3.4236    1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    2.4420   -0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    3.6188   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    3.9361   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    2.8852   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    3.6278    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.6702   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.2323    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.2208    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    2.7642    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.7159    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.6364    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -2.1962   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -3.7721   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -4.4533   -4.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -2.9386   -4.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -3.4691    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -4.4153    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -3.8280    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -2.0478    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925    1.0282    5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.1168    3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    4.5268   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    3.7837   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    3.5672   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 17  8  1  0
 27 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
M  END


  Mrv1533004231523512D          

 31 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652   -4.8638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C1=C(O)C(Cl)=C(C)C(Cl)=C1OC1=C(OC)C=C(O)C=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2O8/c1-5-6-7-30-21(27)14-17(25)15(22)10(2)16(23)19(14)31-18-12(20(26)29-4)8-11(24)9-13(18)28-3/h8-9,24-25H,5-7H2,1-4H3

> <INCHI_KEY>
GXDAGHCHWXCDTR-UHFFFAOYSA-N

> <FORMULA>
C21H22Cl2O8

> <MOLECULAR_WEIGHT>
473.3

> <EXACT_MASS>
472.0691731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.836880284598664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.411094774666666

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395766854296673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647944307641524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8082745265813878

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
115.2988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      12.003  -5.390   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      14.868  -9.079   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
Butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator

Chemical Formula

C₂₁H₂₂Cl₂O₈

Average Mass

473.3000 Da

Monoisotopic Mass

472.06917 Da

IUPAC Name

butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C1=C(O)C(Cl)=C(C)C(Cl)=C1OC1=C(OC)C=C(O)C=C1C(=O)OC

InChI Identifier

InChI=1S/C21H22Cl2O8/c1-5-6-7-30-21(27)14-17(25)15(22)10(2)16(23)19(14)31-18-12(20(26)29-4)8-11(24)9-13(18)28-3/h8-9,24-25H,5-7H2,1-4H3

InChI Key

GXDAGHCHWXCDTR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trewia nudiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
1,3-dichlorobenzene
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Halobenzene
Toluene
Chlorobenzene
Phenol
Aryl halide
Aryl chloride
Dicarboxylic acid or derivatives
Methyl ester
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	6.41	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.3 m³·mol⁻¹	ChemAxon
Polarizability	45.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate (NP0190937)

MOL for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

3D MOL for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

3D SDF for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

3D-SDF for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

PDB for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

3D PDB for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

SMILES for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

INCHI for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

Structure for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)

3D Structure for NP0190937 (butyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate)