(2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199050
• Molecular Formular: C21H12O7
• Molecular Mass: 376.31578
• Monoisotopic Mass: 376.05830272
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccco2)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H12O7/c22-20-15-5-4-14(10-17(15)28-19(20)9-13-2-1-7-24-13)27-21(23)12-3-6-16-18(8-12)26-11-25-16/h1-10H,11H2/b19-9-
• InChIKey: FETFPKFBJMNJSH-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164254960
• PubChem CID: 1754108

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.54719
• LogD (pH = 7.4): 3.54719
• Log P: 3.54719
• Molar Refractivity: 97.007 cm^3
• Polarizability: 36.818707 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds