(2Z)-6-[(4-methoxyphenyl)methoxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199739
• Molecular Formular: C26H24O4
• Molecular Mass: 400.46636
• Monoisotopic Mass: 400.16745925
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OCc1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C26H24O4/c1-17(2)20-8-4-18(5-9-20)14-25-26(27)23-13-12-22(15-24(23)30-25)29-16-19-6-10-21(28-3)11-7-19/h4-15,17H,16H2,1-3H3/b25-14-
• InChIKey: ZEQSZDYKLRVEJK-QFEZKATASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(4-methoxyphenyl)methoxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255649
• PubChem CID: 1756050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.856414
• LogD (pH = 7.4): 5.856414
• Log P: 5.856414
• Molar Refractivity: 118.7761 cm^3
• Polarizability: 45.35139 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds