benzyl 2-oxo-4-phenylbutanoate

C17H16O3 — CID 18370473

IUPACbenzyl 2-oxo-4-phenylbutanoate
SMILESO=C(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyPUVAQZVULKCPHQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.93
Rot. Bonds6

About benzyl 2-oxo-4-phenylbutanoate

benzyl 2-oxo-4-phenylbutanoate (PubChem CID 18370473) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is benzyl 2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 2-oxo-4-phenylbutanoate
PubChem CID18370473
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namebenzyl 2-oxo-4-phenylbutanoate
SMILESO=C(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyPUVAQZVULKCPHQ-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-4-phenylbutanoate?
The IUPAC name of benzyl 2-oxo-4-phenylbutanoate (CID 18370473) is benzyl 2-oxo-4-phenylbutanoate.
What is the SMILES notation for benzyl 2-oxo-4-phenylbutanoate?
The canonical SMILES for benzyl 2-oxo-4-phenylbutanoate is O=C(CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxo-4-phenylbutanoate?
The InChIKey is PUVAQZVULKCPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of benzyl 2-oxo-4-phenylbutanoate?
benzyl 2-oxo-4-phenylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-4-phenylbutanoate is sourced from PubChem (CID 18370473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).