NP-MRD: Showing NP-Card for n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide (NP0176978)

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Record Information

Version

2.0

Created at

2022-09-03 14:44:11 UTC

Updated at

2022-09-03 14:44:11 UTC

NP-MRD ID

NP0176978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide

Description

N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide is found in Botrylloides perspicuus and Botryllus schlosseri. N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518502D          

 26 27  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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 Br  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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.4191   -2.2160    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -2.0457   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -0.7697   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -0.0349   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    1.3028   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    1.5176   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2235    2.7479   -3.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    3.8249   -2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    5.0997   -3.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    3.6163   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    2.3810   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -0.3291   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    0.7745   -2.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.2000   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -0.7906   -1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -0.5688   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -0.6758    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.9282    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -1.0408    2.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -1.3930    3.6783 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.9043    3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -1.0233    4.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -2.2934    4.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.6518    2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -0.4451    2.7762 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.5416    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.7038    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569   -1.7446    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -3.2598    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4635   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    0.6541   -3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    2.8537   -4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    5.8740   -3.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.4634   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    2.2781   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -2.1337   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.6403   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.2480   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -1.0237    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -3.1035    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -2.5033    5.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -2.3719    5.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -0.3396    0.0965 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 11  5  1  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
M  END


  Mrv1533004231518502D          

 26 27  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   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
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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 Br  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  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=CC1=CC=C(O)C=C1)C(=O)NC=CC1=CC(Br)=C(OC)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Br2NO4/c1-25-17(11-12-3-5-14(23)6-4-12)19(24)22-8-7-13-9-15(20)18(26-2)16(21)10-13/h3-11,23H,1-2H3,(H,22,24)

> <INCHI_KEY>
VIVASROQEPDEJV-UHFFFAOYSA-N

> <FORMULA>
C19H17Br2NO4

> <MOLECULAR_WEIGHT>
483.156

> <EXACT_MASS>
480.952434

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.228478313286935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.331071450666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.68734811176327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215679517670841

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2464871013443

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
109.6478

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide

> <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       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   26  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   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇Br₂NO₄

Average Mass

483.1560 Da

Monoisotopic Mass

480.95243 Da

IUPAC Name

N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide

Traditional Name

N-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide

CAS Registry Number

Not Available

SMILES

COC(=CC1=CC=C(O)C=C1)C(=O)NC=CC1=CC(Br)=C(OC)C(Br)=C1

InChI Identifier

InChI=1S/C19H17Br2NO4/c1-25-17(11-12-3-5-14(23)6-4-12)19(24)22-8-7-13-9-15(20)18(26-2)16(21)10-13/h3-11,23H,1-2H3,(H,22,24)

InChI Key

VIVASROQEPDEJV-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
Botrylloides perspicuus	LOTUS Database	35616633
Botryllus schlosseri	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
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organohalogen compound
Organobromide
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	4.85	ALOGPS
logP	4.33	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.65 m³·mol⁻¹	ChemAxon
Polarizability	42.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide (NP0176978)

MOL for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

3D MOL for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

3D SDF for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

3D-SDF for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

PDB for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

3D PDB for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

SMILES for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

INCHI for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

Structure for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)

3D Structure for NP0176978 (n-[2-(3,5-dibromo-4-methoxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide)