2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid

C21H13NO4 — CID 21381822

IUPAC2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)C(=O)c1ccccc1
InChIInChI=1S/C21H13NO4/c22-13-15(20(23)14-6-2-1-3-7-14)12-16-10-11-19(26-16)17-8-4-5-9-18(17)21(24)25/h1-12H,(H,24,25)/b15-12+
InChIKeyHNBJEUZLVVEBNS-NTCAYCPXSA-N
MW343.34 g/mol
LogP4.43
Rot. Bonds5

About 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid

2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 21381822) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID21381822
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)C(=O)c1ccccc1
InChIInChI=1S/C21H13NO4/c22-13-15(20(23)14-6-2-1-3-7-14)12-16-10-11-19(26-16)17-8-4-5-9-18(17)21(24)25/h1-12H,(H,24,25)/b15-12+
InChIKeyHNBJEUZLVVEBNS-NTCAYCPXSA-N
XLogP4.43
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

2-[5-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 124660554
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668
2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
(E)-2-(2-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 27454069
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 1363825

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid (CID 21381822) is 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)C(=O)c1ccccc1.
What is the InChIKey of 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is HNBJEUZLVVEBNS-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H13NO4/c22-13-15(20(23)14-6-2-1-3-7-14)12-16-10-11-19(26-16)17-8-4-5-9-18(17)21(24)25/h1-12H,(H,24,25)/b15-12+.
What are the key properties of 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid?
2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 343.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21381822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).