2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 125982
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: c1ccc(cc1)/C=C\1/C(=O)c2ccccc2O1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1cccc2
• InChI: InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H
• InChIKey: OMUOMODZGKSORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: aurone
• Synonyms: Aurone

Database IDs

• CAS Number: 582-04-7
• PubChem SID: 162220325
• PubChem CID: 6537099; 613552
• Chemspider ID: 533325
• Wikipedia Title: Aurone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2022743
• LogD (pH = 7.4): 3.2022743
• Log P: 3.2022743
• Molar Refractivity: 67.0463 cm^3
• Polarizability: 25.284964 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true