(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210510
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H16O5/c1-12(2)10-22-14-4-5-15-17(9-14)25-19(20(15)21)8-13-3-6-16-18(7-13)24-11-23-16/h3-9H,1,10-11H2,2H3/b19-8-
• InChIKey: ZMQXYVSUOCWFOW-UWVJOHFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266420
• PubChem CID: 1793160

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6424477
• LogD (pH = 7.4): 3.6424477
• Log P: 3.6424477
• Molar Refractivity: 92.7211 cm^3
• Polarizability: 35.53582 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds