3-methyl-3-(naphthalen-2-yl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 174016
• Molecular Formular: C19H14O2
• Molecular Mass: 274.31326
• Monoisotopic Mass: 274.09937969
• SMILES: c1ccc2c(c1)C(OC2=O)(c1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1OC(c2c1cccc2)(C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H14O2/c1-19(17-9-5-4-8-16(17)18(20)21-19)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3
• InChIKey: JVUFRYOBPMEEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(naphthalen-2-yl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-methyl-3-(naphthalen-2-yl)-2-benzofuran-1-one
• Synonyms: 3-Methyl-3-(2-naphthalenyl)-1(3H)-isobenzofuranone; 3-Methyl-3-(1-naphthyl)phthalide

Database IDs

• CAS Number: 107796-84-9
• PubChem SID: 164229926
• PubChem CID: 252713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.443524
• LogD (pH = 7.4): 4.443524
• Log P: 4.443524
• Molar Refractivity: 82.2101 cm^3
• Polarizability: 33.02199 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Crystalline Solid