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

C18H14N4O4 — CID 108823379

IUPAC4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N4O4/c19-9-13(10-21-16(23)11-1-5-14(20)6-2-11)17(24)22-15-7-3-12(4-8-15)18(25)26/h1-8,10H,20H2,(H,21,23)(H,22,24)(H,25,26)/b13-10-
InChIKeyQIQDSUPOTCONMQ-RAXLEYEMSA-N
MW350.33 g/mol
LogP1.74
Rot. Bonds5

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

4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823379) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823379
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H14N4O4/c19-9-13(10-21-16(23)11-1-5-14(20)6-2-11)17(24)22-15-7-3-12(4-8-15)18(25)26/h1-8,10H,20H2,(H,21,23)(H,22,24)(H,25,26)/b13-10-
InChIKeyQIQDSUPOTCONMQ-RAXLEYEMSA-N
XLogP1.74
TPSA145.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
CID 108820768
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823323
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823448
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823379) is 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is QIQDSUPOTCONMQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H14N4O4/c19-9-13(10-21-16(23)11-1-5-14(20)6-2-11)17(24)22-15-7-3-12(4-8-15)18(25)26/h1-8,10H,20H2,(H,21,23)(H,22,24)(H,25,26)/b13-10-.
What are the key properties of 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).