(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199965
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: C\1(=C\c2oc(cc2)C)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccc(o1)C)/C2=O)C
• InChI: InChI=1S/C19H18O4/c1-12(2)8-9-21-14-6-7-16-17(10-14)23-18(19(16)20)11-15-5-4-13(3)22-15/h4-8,10-11H,9H2,1-3H3/b18-11-
• InChIKey: XVPXAPHPTMZFDT-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(5-methylfuran-2-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255875
• PubChem CID: 908326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.665657
• LogD (pH = 7.4): 3.665657
• Log P: 3.665657
• Molar Refractivity: 90.1683 cm^3
• Polarizability: 33.543987 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds