(4-benzoylphenyl) 2-methylpropanoate

C17H16O3 — CID 14010383

IUPAC(4-benzoylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyHIGNUDMIBLJVDG-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.48
Rot. Bonds4

About (4-benzoylphenyl) 2-methylpropanoate

(4-benzoylphenyl) 2-methylpropanoate (PubChem CID 14010383) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-methylpropanoate
PubChem CID14010383
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4-benzoylphenyl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyHIGNUDMIBLJVDG-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-methylpropanoate?
The IUPAC name of (4-benzoylphenyl) 2-methylpropanoate (CID 14010383) is (4-benzoylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-benzoylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-benzoylphenyl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-methylpropanoate?
The InChIKey is HIGNUDMIBLJVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of (4-benzoylphenyl) 2-methylpropanoate?
(4-benzoylphenyl) 2-methylpropanoate has a molecular weight of 268.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-methylpropanoate is sourced from PubChem (CID 14010383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).