3-(2-benzylphenyl)-2-oxobutanoic acid

C17H16O3 — CID 70588375

IUPAC3-(2-benzylphenyl)-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C17H16O3/c1-12(16(18)17(19)20)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyGBAJQZXQKOKMMG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.03
Rot. Bonds5

About 3-(2-benzylphenyl)-2-oxobutanoic acid

3-(2-benzylphenyl)-2-oxobutanoic acid (PubChem CID 70588375) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2-benzylphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-benzylphenyl)-2-oxobutanoic acid
PubChem CID70588375
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-(2-benzylphenyl)-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C17H16O3/c1-12(16(18)17(19)20)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyGBAJQZXQKOKMMG-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-propan-2-ylbenzene
CID 13215617
2-[2-[(2-chlorophenyl)methyl]phenyl]propanoic acid
CID 59987709
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
1-(2-benzylphenyl)butan-1-ol
CID 101274232
2-[2-(fluoromethyl)phenyl]propanoic acid
CID 18434881
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320
2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
1-benzyl-2-(1-phenylbutan-2-yl)benzene
CID 173399108
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490
2-(2-benzylanilino)-N-methylpropanamide
CID 43085479

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylphenyl)-2-oxobutanoic acid?
The IUPAC name of 3-(2-benzylphenyl)-2-oxobutanoic acid (CID 70588375) is 3-(2-benzylphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 3-(2-benzylphenyl)-2-oxobutanoic acid?
The canonical SMILES for 3-(2-benzylphenyl)-2-oxobutanoic acid is CC(C(=O)C(=O)O)c1ccccc1Cc1ccccc1.
What is the InChIKey of 3-(2-benzylphenyl)-2-oxobutanoic acid?
The InChIKey is GBAJQZXQKOKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(16(18)17(19)20)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,19,20).
What are the key properties of 3-(2-benzylphenyl)-2-oxobutanoic acid?
3-(2-benzylphenyl)-2-oxobutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 70588375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).