3-oxo-2-(3-phenylphenyl)butanoic acid

C16H14O3 — CID 139972260

IUPAC3-oxo-2-(3-phenylphenyl)butanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H14O3/c1-11(17)15(16(18)19)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10,15H,1H3,(H,18,19)
InChIKeyRWXOGNWTQJJPEM-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.11
Rot. Bonds4

About 3-oxo-2-(3-phenylphenyl)butanoic acid

3-oxo-2-(3-phenylphenyl)butanoic acid (PubChem CID 139972260) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-oxo-2-(3-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name3-oxo-2-(3-phenylphenyl)butanoic acid
PubChem CID139972260
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name3-oxo-2-(3-phenylphenyl)butanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H14O3/c1-11(17)15(16(18)19)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10,15H,1H3,(H,18,19)
InChIKeyRWXOGNWTQJJPEM-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 141079800
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
1-phenyl-1-(4-phenylphenyl)propan-2-one
CID 156769575
(4S)-5,5,5-trifluoro-4-(3-phenylphenyl)pentan-2-one
CID 166443210
methyl (2R)-2-amino-2-(3-phenylphenyl)acetate;hydrochloride
CID 171234245
2-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]propanedioic acid
CID 171475871
3-oxo-2-phenylbutanoyl chloride
CID 141413709
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
2-[3-(3-hydroxyphenyl)phenyl]propanoic acid
CID 176514338
acetic acid;1,1'-biphenyl;ethane
CID 91464981

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(3-phenylphenyl)butanoic acid?
The IUPAC name of 3-oxo-2-(3-phenylphenyl)butanoic acid (CID 139972260) is 3-oxo-2-(3-phenylphenyl)butanoic acid.
What is the SMILES notation for 3-oxo-2-(3-phenylphenyl)butanoic acid?
The canonical SMILES for 3-oxo-2-(3-phenylphenyl)butanoic acid is CC(=O)C(C(=O)O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-oxo-2-(3-phenylphenyl)butanoic acid?
The InChIKey is RWXOGNWTQJJPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11(17)15(16(18)19)14-9-5-8-13(10-14)12-6-3-2-4-7-12/h2-10,15H,1H3,(H,18,19).
What are the key properties of 3-oxo-2-(3-phenylphenyl)butanoic acid?
3-oxo-2-(3-phenylphenyl)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3-phenylphenyl)butanoic acid is sourced from PubChem (CID 139972260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).