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

• ChemBase ID: 199341
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C19H18O3/c1-12(2)14-6-4-13(5-7-14)10-18-19(20)16-9-8-15(21-3)11-17(16)22-18/h4-12H,1-3H3/b18-10-
• InChIKey: CCYSHUVCHMZBHF-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255251
• PubChem CID: 908074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2896123
• LogD (pH = 7.4): 4.2896123
• Log P: 4.2896123
• Molar Refractivity: 87.7003 cm^3
• Polarizability: 33.2383 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds