4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid

C19H17N3O5 — CID 108823132

IUPAC4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H17N3O5/c1-26-16-8-7-15(9-17(16)27-2)21-11-13(10-20)18(23)22-14-5-3-12(4-6-14)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b13-11-
InChIKeySWOZWKKQRMSCMC-QBFSEMIESA-N
MW367.36 g/mol
LogP2.86
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823132) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823132
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H17N3O5/c1-26-16-8-7-15(9-17(16)27-2)21-11-13(10-20)18(23)22-14-5-3-12(4-6-14)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b13-11-
InChIKeySWOZWKKQRMSCMC-QBFSEMIESA-N
XLogP2.86
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid (CID 108823132) is 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SWOZWKKQRMSCMC-QBFSEMIESA-N. The full InChI is InChI=1S/C19H17N3O5/c1-26-16-8-7-15(9-17(16)27-2)21-11-13(10-20)18(23)22-14-5-3-12(4-6-14)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b13-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 367.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).