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

• ChemBase ID: 201705
• Molecular Formular: C23H24O3
• Molecular Mass: 348.43486
• Monoisotopic Mass: 348.17254463
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O)C
• InChI: InChI=1S/C23H24O3/c1-15(2)11-12-25-19-9-10-20-21(14-19)26-22(23(20)24)13-17-5-7-18(8-6-17)16(3)4/h5-11,13-14,16H,12H2,1-4H3/b22-13-
• InChIKey: DJNKUMIVUMNAKB-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257615
• PubChem CID: 908939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6508584
• LogD (pH = 7.4): 5.6508584
• Log P: 5.6508584
• Molar Refractivity: 106.8185 cm^3
• Polarizability: 40.379597 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