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

C22H15ClN2O4 — CID 1269349

IUPAC4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-10-14(22(27)28)2-8-19(13)20-9-7-18(29-20)11-15(12-24)21(26)25-17-5-3-16(23)4-6-17/h2-11H,1H3,(H,25,26)(H,27,28)/b15-11+
InChIKeyBJYXEBLLOMWRBF-RVDMUPIBSA-N
MW406.83 g/mol
LogP5.15
Rot. Bonds5

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

4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 1269349) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
PubChem CID1269349
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-10-14(22(27)28)2-8-19(13)20-9-7-18(29-20)11-15(12-24)21(26)25-17-5-3-16(23)4-6-17/h2-11H,1H3,(H,25,26)(H,27,28)/b15-11+
InChIKeyBJYXEBLLOMWRBF-RVDMUPIBSA-N
XLogP5.15
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.15
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-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590
4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 126248797
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 21382718
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid (CID 1269349) is 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is BJYXEBLLOMWRBF-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-10-14(22(27)28)2-8-19(13)20-9-7-18(29-20)11-15(12-24)21(26)25-17-5-3-16(23)4-6-17/h2-11H,1H3,(H,25,26)(H,27,28)/b15-11+.
What are the key properties of 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 406.83 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 1269349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).