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

C21H20N2O4 — CID 7333381

IUPAC3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C(\C#N)C(=O)NC2CCCC2)o1
InChIInChI=1S/C21H20N2O4/c1-13-17(7-4-8-18(13)21(25)26)19-10-9-16(27-19)11-14(12-22)20(24)23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6H2,1H3,(H,23,24)(H,25,26)/b14-11+
InChIKeyVQYWFLGVOJSQEN-SDNWHVSQSA-N
MW364.40 g/mol
LogP3.92
Rot. Bonds5

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

3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 7333381) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID7333381
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C(\C#N)C(=O)NC2CCCC2)o1
InChIInChI=1S/C21H20N2O4/c1-13-17(7-4-8-18(13)21(25)26)19-10-9-16(27-19)11-14(12-22)20(24)23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6H2,1H3,(H,23,24)(H,25,26)/b14-11+
InChIKeyVQYWFLGVOJSQEN-SDNWHVSQSA-N
XLogP3.92
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.92
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)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
CID 126194882
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 1363825
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid (CID 7333381) is 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C(\C#N)C(=O)NC2CCCC2)o1.
What is the InChIKey of 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is VQYWFLGVOJSQEN-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-17(7-4-8-18(13)21(25)26)19-10-9-16(27-19)11-14(12-22)20(24)23-15-5-2-3-6-15/h4,7-11,15H,2-3,5-6H2,1H3,(H,23,24)(H,25,26)/b14-11+.
What are the key properties of 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 7333381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).