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

C22H15ClN2O5 — CID 126005980

IUPAC2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C22H15ClN2O5/c1-29-20-5-3-2-4-18(20)25-21(26)14(12-24)10-15-7-9-19(30-15)13-6-8-16(22(27)28)17(23)11-13/h2-11H,1H3,(H,25,26)(H,27,28)/b14-10+
InChIKeyKPHFTSDHAAIFMM-GXDHUFHOSA-N
MW422.82 g/mol
LogP4.85
Rot. Bonds6

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

2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 126005980) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID126005980
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C22H15ClN2O5/c1-29-20-5-3-2-4-18(20)25-21(26)14(12-24)10-15-7-9-19(30-15)13-6-8-16(22(27)28)17(23)11-13/h2-11H,1H3,(H,25,26)(H,27,28)/b14-10+
InChIKeyKPHFTSDHAAIFMM-GXDHUFHOSA-N
XLogP4.85
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 93071049
5-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 1278429
methyl 4-chloro-2-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126198049
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 40507556
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863733
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 126005980) is 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1.
What is the InChIKey of 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is KPHFTSDHAAIFMM-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c1-29-20-5-3-2-4-18(20)25-21(26)14(12-24)10-15-7-9-19(30-15)13-6-8-16(22(27)28)17(23)11-13/h2-11H,1H3,(H,25,26)(H,27,28)/b14-10+.
What are the key properties of 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 422.82 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126005980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).