methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate

• ChemBase ID: 209520
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: C\1(=C\c2cc3c(OCO3)cc2)/C(=O)c2c(O1)cc(OC(C(=O)OC)C)cc2
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C20H16O7/c1-11(20(22)23-2)26-13-4-5-14-16(9-13)27-18(19(14)21)8-12-3-6-15-17(7-12)25-10-24-15/h3-9,11H,10H2,1-2H3/b18-8-
• InChIKey: OYDWLBSXHHTCIA-LSCVHKIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}propanoate

Database IDs

• PubChem SID: 164265430
• PubChem CID: 6216745

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8604782
• LogD (pH = 7.4): 2.8604782
• Log P: 2.8604782
• Molar Refractivity: 94.624 cm^3
• Polarizability: 36.59939 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds