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

• ChemBase ID: 201458
• Molecular Formular: C23H14O6
• Molecular Mass: 386.35366
• Monoisotopic Mass: 386.07903817
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H14O6/c24-22-17-8-7-16(12-19(17)29-21(22)10-14-4-2-1-3-5-14)28-23(25)15-6-9-18-20(11-15)27-13-26-18/h1-12H,13H2/b21-10-
• InChIKey: JAUBWJQZRNJKFD-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257368
• PubChem CID: 1760013

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4869432
• LogD (pH = 7.4): 4.4869432
• Log P: 4.4869432
• Molar Refractivity: 104.6161 cm^3
• Polarizability: 39.893784 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds