3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid

C21H13ClN2O4 — CID 2023624

IUPAC3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
SMILESN#C/C(=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H13ClN2O4/c22-18-8-6-13(21(26)27)11-17(18)19-9-7-16(28-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h1-11H,(H,24,25)(H,26,27)/b14-10+
InChIKeyQPIXCAWNPANWIQ-GXDHUFHOSA-N
MW392.80 g/mol
LogP4.84
Rot. Bonds5

About 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid

3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid (PubChem CID 2023624) has the molecular formula C21H13ClN2O4 and a molecular weight of 392.80 g/mol. Its IUPAC name is 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
PubChem CID2023624
Molecular FormulaC21H13ClN2O4
Molecular Weight392.80 g/mol
Exact Mass392.06
IUPAC Name3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
SMILESN#C/C(=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H13ClN2O4/c22-18-8-6-13(21(26)27)11-17(18)19-9-7-16(28-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h1-11H,(H,24,25)(H,26,27)/b14-10+
InChIKeyQPIXCAWNPANWIQ-GXDHUFHOSA-N
XLogP4.84
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 54.84
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 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic 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-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 1269349
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid?
The IUPAC name of 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid (CID 2023624) is 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid is N#C/C(=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)C(=O)Nc1ccccc1.
What is the InChIKey of 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid?
The InChIKey is QPIXCAWNPANWIQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H13ClN2O4/c22-18-8-6-13(21(26)27)11-17(18)19-9-7-16(28-19)10-14(12-23)20(25)24-15-4-2-1-3-5-15/h1-11H,(H,24,25)(H,26,27)/b14-10+.
What are the key properties of 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid?
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid has a molecular weight of 392.80 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid is sourced from PubChem (CID 2023624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).