3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

C18H14ClN3O3 — CID 108835770

IUPAC3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-16-7-2-1-4-13(16)10-22-17(23)14(9-20)11-21-15-6-3-5-12(8-15)18(24)25/h1-8,11,21H,10H2,(H,22,23)(H,24,25)/b14-11-
InChIKeyZUJZLUHJVAISFN-KAMYIIQDSA-N
MW355.78 g/mol
LogP3.17
Rot. Bonds6

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

3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108835770) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108835770
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-16-7-2-1-4-13(16)10-22-17(23)14(9-20)11-21-15-6-3-5-12(8-15)18(24)25/h1-8,11,21H,10H2,(H,22,23)(H,24,25)/b14-11-
InChIKeyZUJZLUHJVAISFN-KAMYIIQDSA-N
XLogP3.17
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.17
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-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (CID 108835770) is 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is N#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is ZUJZLUHJVAISFN-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-16-7-2-1-4-13(16)10-22-17(23)14(9-20)11-21-15-6-3-5-12(8-15)18(24)25/h1-8,11,21H,10H2,(H,22,23)(H,24,25)/b14-11-.
What are the key properties of 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 355.78 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108835770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).