4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

• ChemBase ID: 128107
• Molecular Formular: C18H17ClO2
• Molecular Mass: 300.77938
• Monoisotopic Mass: 300.09170746
• SMILES: Clc1ccc(cc1)C1C(C(=O)OC(C)C1)c1ccccc1
• Canonical SMILES: CC1OC(=O)C(C(C1)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3
• InChIKey: QSAFSJAOPPHPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one
• IUPAC Traditional name: lomevactone
• Synonyms: Lomevactone

Database IDs

• CAS Number: 81478-25-3
• PubChem SID: 162222421
• PubChem CID: 100079
• Chemspider ID: 90435
• Unique Ingredient Identifier: TP71SPS85C
• Wikipedia Title: Lomevactone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.712353
• LogD (pH = 7.4): 4.712353
• Log P: 4.712353
• Molar Refractivity: 83.4458 cm^3
• Polarizability: 32.863102 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true