(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 199695
• Molecular Formular: C25H16O8
• Molecular Mass: 444.38974
• Monoisotopic Mass: 444.08451747
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H16O8/c1-29-24(27)15-4-2-14(3-5-15)10-22-23(26)18-8-7-17(12-20(18)33-22)32-25(28)16-6-9-19-21(11-16)31-13-30-19/h2-12H,13H2,1H3/b22-10-
• InChIKey: JRQNSOQZYLAOPO-YVNNLAQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164255605
• PubChem CID: 1804401

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4904203
• LogD (pH = 7.4): 4.4904203
• Log P: 4.4904203
• Molar Refractivity: 116.6414 cm^3
• Polarizability: 44.35479 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds