(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid

C17H12O4 — CID 9467692

IUPAC(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
SMILESO=C(O)C(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H12O4/c18-15(13-9-5-2-6-10-13)14(16(19)17(20)21)11-12-7-3-1-4-8-12/h1-11H,(H,20,21)/b14-11+
InChIKeyKXDNOXLPGNLWBQ-SDNWHVSQSA-N
MW280.28 g/mol
LogP2.61
Rot. Bonds5

About (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid

(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid (PubChem CID 9467692) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
PubChem CID9467692
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
SMILESO=C(O)C(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H12O4/c18-15(13-9-5-2-6-10-13)14(16(19)17(20)21)11-12-7-3-1-4-8-12/h1-11H,(H,20,21)/b14-11+
InChIKeyKXDNOXLPGNLWBQ-SDNWHVSQSA-N
XLogP2.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
1,2-diphenylethane-1,2-dione bromide
CID 86754555
2-(3-methylbenzoyl)-3-phenylprop-2-enoic acid
CID 143123720
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-[(Z)-3-oxo-1,3-diphenylprop-1-en-2-yl]sulfanyl-1,3-diphenylprop-2-en-1-one
CID 11476367
2,3-dibenzylidene-1-(cyclohexen-1-yl)-4-phenylbutane-1,4-dione
CID 91405065
2-carboxy-3-phenylprop-2-enoate
CID 5248661
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid (CID 9467692) is (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid is O=C(O)C(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid?
The InChIKey is KXDNOXLPGNLWBQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H12O4/c18-15(13-9-5-2-6-10-13)14(16(19)17(20)21)11-12-7-3-1-4-8-12/h1-11H,(H,20,21)/b14-11+.
What are the key properties of (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid?
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid is sourced from PubChem (CID 9467692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).