NP-MRD: Showing NP-Card for (2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid (NP0291995)

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Record Information

Version

2.0

Created at

2022-09-09 23:18:45 UTC

Updated at

2022-09-09 23:18:45 UTC

NP-MRD ID

NP0291995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid

Description

(2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid is found in Ianthella basta. Based on a literature review very few articles have been published on (2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201182D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    2.0395    1.5950   -4.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.3523   -3.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991    0.2636   -2.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -0.7671   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388   -1.7774   -2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.9658   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -3.0596   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -3.1916    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -4.7049    1.7086 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -2.2378    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.3525    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3629   -3.0566    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -1.1474   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.1921    0.2074 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.0015   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.9034   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -2.0493   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -0.1118   -0.8050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0860   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.4646   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.6683    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.6152    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.7667    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    2.0298    2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961    2.2730    4.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2632    5.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    3.1143    2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    4.8466    2.8463 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.9183    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    2.2096   -4.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    2.1411   -3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    1.4628   -4.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.5504   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.7591   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -3.8391   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -3.8585    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -3.5827    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204   -2.3669    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -0.1553   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -1.9333    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.0938   -2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    1.9608   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.6716   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    2.4425   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -0.3813    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.0981    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906    1.7209    5.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    0.7969    5.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    0.5725    4.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978    3.8052    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 15  6  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
M  END


  Mrv1652309102201182D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\N=C(/CC1=CC(Br)=C(OC)C(Br)=C1)C(O)=NCCC1=CC=C(OC)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21Br3N2O4/c1-27-18-5-4-12(8-14(18)21)6-7-24-20(26)17(25-29-3)11-13-9-15(22)19(28-2)16(23)10-13/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,26)/b25-17+

> <INCHI_KEY>
NBPPBDKXJSJVJD-KOEQRZSOSA-N

> <FORMULA>
C20H21Br3N2O4

> <MOLECULAR_WEIGHT>
593.11

> <EXACT_MASS>
589.905146

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
49.120160960389114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid

> <JCHEM_LOGP>
5.81135932892987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3760946499931954

> <JCHEM_PKA_STRONGEST_BASIC>
3.4568436337834925

> <JCHEM_POLAR_SURFACE_AREA>
72.64

> <JCHEM_REFRACTIVITY>
123.41860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0       5.335 -12.320   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       0.000 -12.320   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2E)-N-[2-(3-Bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidate	Generator

Chemical Formula

C₂₀H₂₁Br₃N₂O₄

Average Mass

593.1100 Da

Monoisotopic Mass

589.90515 Da

IUPAC Name

(2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid

Traditional Name

(2E)-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid

CAS Registry Number

Not Available

SMILES

CO\N=C(/CC1=CC(Br)=C(OC)C(Br)=C1)C(O)=NCCC1=CC=C(OC)C(Br)=C1

InChI Identifier

InChI=1S/C20H21Br3N2O4/c1-27-18-5-4-12(8-14(18)21)6-7-24-20(26)17(25-29-3)11-13-9-15(22)19(28-2)16(23)10-13/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,26)/b25-17+

InChI Key

NBPPBDKXJSJVJD-KOEQRZSOSA-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
Ianthella basta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Carboxamide group
Oxime ether
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	5.81	ChemAxon
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	3.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.64 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.42 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

9116195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10940962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid (NP0291995)

MOL for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

3D MOL for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

3D SDF for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

3D-SDF for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

PDB for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

3D PDB for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

SMILES for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

INCHI for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

Structure for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)

3D Structure for NP0291995 ((2e)-n-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-(methoxyimino)propanimidic acid)