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

• ChemBase ID: 199346
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: C\1(=C\c2c(C)cccc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccccc1C)/C2=O
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-16-8-9-17-18(11-16)23-19(20(17)21)10-15-7-5-4-6-14(15)3/h4-11H,1,12H2,2-3H3/b19-10-
• InChIKey: KGVAMRRQMQJCNG-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255256
• PubChem CID: 908077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5326357
• LogD (pH = 7.4): 4.5326357
• Log P: 4.5326357
• Molar Refractivity: 91.9954 cm^3
• Polarizability: 34.84652 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