(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid

C32H30N2O4 — CID 135310440

IUPAC(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C32H30N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(38-3)19-15-27)29-6-4-5-23(21-29)9-20-31(35)36/h4-21H,22H2,1-3H3,(H,35,36)/b20-9+
InChIKeyRVAXIBQOFZILPP-AWQFTUOYSA-N
MW506.60 g/mol
LogP6.37
Rot. Bonds9

About (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 135310440) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID135310440
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)c2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C32H30N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(38-3)19-15-27)29-6-4-5-23(21-29)9-20-31(35)36/h4-21H,22H2,1-3H3,(H,35,36)/b20-9+
InChIKeyRVAXIBQOFZILPP-AWQFTUOYSA-N
XLogP6.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 135310349
methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 123143457
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-(hydroxymethylidene)cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 145278110
(E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid;N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxopent-1-enyl]phenyl]cyclohexanecarboxamide
CID 158927064
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 135310417
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
2-(dimethylamino)ethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310315

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid (CID 135310440) is (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid is COc1ccc(C(=O)N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)c2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is RVAXIBQOFZILPP-AWQFTUOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-33(2)28-16-12-26(13-17-28)25-10-7-24(8-11-25)22-34(32(37)27-14-18-30(38-3)19-15-27)29-6-4-5-23(21-29)9-20-31(35)36/h4-21H,22H2,1-3H3,(H,35,36)/b20-9+.
What are the key properties of (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 506.60 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135310440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).