4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

C19H15N3O4 — CID 108856239

IUPAC4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H15N3O4/c1-12(23)13-2-8-17(9-3-13)22-18(24)15(10-20)11-21-16-6-4-14(5-7-16)19(25)26/h2-9,11,21H,1H3,(H,22,24)(H,25,26)/b15-11-
InChIKeyNLHMPBDHMATOSS-PTNGSMBKSA-N
MW349.35 g/mol
LogP3.05
Rot. Bonds6

About 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108856239) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108856239
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H15N3O4/c1-12(23)13-2-8-17(9-3-13)22-18(24)15(10-20)11-21-16-6-4-14(5-7-16)19(25)26/h2-9,11,21H,1H3,(H,22,24)(H,25,26)/b15-11-
InChIKeyNLHMPBDHMATOSS-PTNGSMBKSA-N
XLogP3.05
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-N-(4-acetylphenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108856416
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
[4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108856432
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (CID 108856239) is 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is CC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is NLHMPBDHMATOSS-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-12(23)13-2-8-17(9-3-13)22-18(24)15(10-20)11-21-16-6-4-14(5-7-16)19(25)26/h2-9,11,21H,1H3,(H,22,24)(H,25,26)/b15-11-.
What are the key properties of 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108856239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).