(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200644
• Molecular Formular: C25H20O3
• Molecular Mass: 368.4245
• Monoisotopic Mass: 368.1412445
• SMILES: C\1(=C\c2ccc(c3ccccc3)cc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)c1ccccc1)/C2=O
• InChI: InChI=1S/C25H20O3/c1-17(2)16-27-21-12-13-22-23(15-21)28-24(25(22)26)14-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-15H,1,16H2,2H3/b24-14-
• InChIKey: MAMOSMXGIKGYGQ-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256554
• PubChem CID: 1758451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6664395
• LogD (pH = 7.4): 5.6664395
• Log P: 5.6664395
• Molar Refractivity: 112.0904 cm^3
• Polarizability: 44.104805 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds