4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C21H13FN2O4 — CID 2874734

IUPAC4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H13FN2O4/c22-16-5-7-17(8-6-16)24-20(25)15(12-23)11-18-9-10-19(28-18)13-1-3-14(4-2-13)21(26)27/h1-11H,(H,24,25)(H,26,27)
InChIKeySJACJCFSJXNHBY-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.33
Rot. Bonds5

About 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 2874734) has the molecular formula C21H13FN2O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID2874734
Molecular FormulaC21H13FN2O4
Molecular Weight376.34 g/mol
Exact Mass376.09
IUPAC Name4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#CC(=Cc1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H13FN2O4/c22-16-5-7-17(8-6-16)24-20(25)15(12-23)11-18-9-10-19(28-18)13-1-3-14(4-2-13)21(26)27/h1-11H,(H,24,25)(H,26,27)
InChIKeySJACJCFSJXNHBY-UHFFFAOYSA-N
XLogP4.33
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
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'}

Analyze 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 2094524
(E)-2-cyano-N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863479
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7299730
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1268983
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 2874734) is 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#CC(=Cc1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is SJACJCFSJXNHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O4/c22-16-5-7-17(8-6-16)24-20(25)15(12-23)11-18-9-10-19(28-18)13-1-3-14(4-2-13)21(26)27/h1-11H,(H,24,25)(H,26,27).
What are the key properties of 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 376.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2874734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).