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

C17H12FN3O3 — CID 108823231

IUPAC4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12FN3O3/c18-13-3-7-14(8-4-13)20-10-12(9-19)16(22)21-15-5-1-11(2-6-15)17(23)24/h1-8,10,20H,(H,21,22)(H,23,24)/b12-10-
InChIKeyPGQXDZNVILGLOP-BENRWUELSA-N
MW325.30 g/mol
LogP2.98
Rot. Bonds5

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

4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823231) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823231
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12FN3O3/c18-13-3-7-14(8-4-13)20-10-12(9-19)16(22)21-15-5-1-11(2-6-15)17(23)24/h1-8,10,20H,(H,21,22)(H,23,24)/b12-10-
InChIKeyPGQXDZNVILGLOP-BENRWUELSA-N
XLogP2.98
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.98
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-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
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)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid (CID 108823231) is 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is PGQXDZNVILGLOP-BENRWUELSA-N. The full InChI is InChI=1S/C17H12FN3O3/c18-13-3-7-14(8-4-13)20-10-12(9-19)16(22)21-15-5-1-11(2-6-15)17(23)24/h1-8,10,20H,(H,21,22)(H,23,24)/b12-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 325.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).