4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C18H14ClN3O3 — CID 108823151

IUPAC4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H14ClN3O3/c1-11-2-5-15(8-16(11)19)21-10-13(9-20)17(23)22-14-6-3-12(4-7-14)18(24)25/h2-8,10,21H,1H3,(H,22,23)(H,24,25)/b13-10-
InChIKeyQVRIFTMACOAUQC-RAXLEYEMSA-N
MW355.78 g/mol
LogP3.80
Rot. Bonds5

About 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823151) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823151
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C18H14ClN3O3/c1-11-2-5-15(8-16(11)19)21-10-13(9-20)17(23)22-14-6-3-12(4-7-14)18(24)25/h2-8,10,21H,1H3,(H,22,23)(H,24,25)/b13-10-
InChIKeyQVRIFTMACOAUQC-RAXLEYEMSA-N
XLogP3.80
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823151) is 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is QVRIFTMACOAUQC-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-11-2-5-15(8-16(11)19)21-10-13(9-20)17(23)22-14-6-3-12(4-7-14)18(24)25/h2-8,10,21H,1H3,(H,22,23)(H,24,25)/b13-10-.
What are the key properties of 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 355.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).