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

• ChemBase ID: 219606
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C21H18O5/c1-13(2)7-8-23-15-4-5-16-18(11-15)26-20(21(16)22)10-14-3-6-17-19(9-14)25-12-24-17/h3-7,9-11H,8,12H2,1-2H3/b20-10-
• InChIKey: LECZNJZKTIYGGY-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275516
• PubChem CID: 16409502

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.029083
• LogD (pH = 7.4): 4.029083
• Log P: 4.029083
• Molar Refractivity: 98.3946 cm^3
• Polarizability: 37.375443 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