4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid

C24H20N2O4 — CID 126248797

IUPAC4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)o1
InChIInChI=1S/C24H20N2O4/c1-15-12-18(24(28)29)8-10-21(15)22-11-9-20(30-22)13-19(14-25)23(27)26-16(2)17-6-4-3-5-7-17/h3-13,16H,1-2H3,(H,26,27)(H,28,29)/b19-13-/t16-/m1/s1
InChIKeyWZUGAWGKGAGPGF-YZYPPFLQSA-N
MW400.43 g/mol
LogP4.74
Rot. Bonds6

About 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid

4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 126248797) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
PubChem CID126248797
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)o1
InChIInChI=1S/C24H20N2O4/c1-15-12-18(24(28)29)8-10-21(15)22-11-9-20(30-22)13-19(14-25)23(27)26-16(2)17-6-4-3-5-7-17/h3-13,16H,1-2H3,(H,26,27)(H,28,29)/b19-13-/t16-/m1/s1
InChIKeyWZUGAWGKGAGPGF-YZYPPFLQSA-N
XLogP4.74
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.74
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'}

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Launch Full Analysis

Related Compounds

methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126243767
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 840901
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 1269349
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126229124
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238508
(Z)-2-cyano-3-(furan-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40543296
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
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
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid (CID 126248797) is 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)o1.
What is the InChIKey of 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is WZUGAWGKGAGPGF-YZYPPFLQSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-12-18(24(28)29)8-10-21(15)22-11-9-20(30-22)13-19(14-25)23(27)26-16(2)17-6-4-3-5-7-17/h3-13,16H,1-2H3,(H,26,27)(H,28,29)/b19-13-/t16-/m1/s1.
What are the key properties of 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 126248797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).