2-(2-benzoylphenyl)prop-2-enoic acid

C16H12O3 — CID 69164907

IUPAC2-(2-benzoylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H12O3/c1-11(16(18)19)13-9-5-6-10-14(13)15(17)12-7-3-2-4-8-12/h2-10H,1H2,(H,18,19)
InChIKeyAHLSSJUVHQRYLE-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.02
Rot. Bonds4

About 2-(2-benzoylphenyl)prop-2-enoic acid

2-(2-benzoylphenyl)prop-2-enoic acid (PubChem CID 69164907) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-benzoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-benzoylphenyl)prop-2-enoic acid
PubChem CID69164907
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name2-(2-benzoylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H12O3/c1-11(16(18)19)13-9-5-6-10-14(13)15(17)12-7-3-2-4-8-12/h2-10H,1H2,(H,18,19)
InChIKeyAHLSSJUVHQRYLE-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1-carboxyethenyl)phenyl]phenyl]prop-2-enoic acid
CID 91538841
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
CID 159091938
CID 159091938
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
ethane;2-phenylprop-2-enoic acid
CID 142472843
potassium;2-benzoylbenzoic acid;carbonic acid;hydride
CID 174538338
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
diphenylmethanone
CID 3102
1-(2-benzoylphenyl)ethanone;molecular nitrogen
CID 174779565
phenyl-(2-silylphenyl)methanone
CID 137327642
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
(2-aminophenyl)-phenylmethanone
CID 158207972

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-benzoylphenyl)prop-2-enoic acid (CID 69164907) is 2-(2-benzoylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-benzoylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-benzoylphenyl)prop-2-enoic acid is C=C(C(=O)O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-benzoylphenyl)prop-2-enoic acid?
The InChIKey is AHLSSJUVHQRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-11(16(18)19)13-9-5-6-10-14(13)15(17)12-7-3-2-4-8-12/h2-10H,1H2,(H,18,19).
What are the key properties of 2-(2-benzoylphenyl)prop-2-enoic acid?
2-(2-benzoylphenyl)prop-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 69164907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).