(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(2-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 201501
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O)C
• InChI: InChI=1S/C21H20O3/c1-14(2)10-11-23-17-8-9-18-19(13-17)24-20(21(18)22)12-16-7-5-4-6-15(16)3/h4-10,12-13H,11H2,1-3H3/b20-12-
• InChIKey: ZGHIOIBISMGINE-NDENLUEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257411
• PubChem CID: 908871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9192705
• LogD (pH = 7.4): 4.9192705
• Log P: 4.9192705
• Molar Refractivity: 97.6689 cm^3
• Polarizability: 36.691444 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds