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

• ChemBase ID: 199573
• Molecular Formular: C22H13NO6
• Molecular Mass: 387.34172
• Monoisotopic Mass: 387.07428714
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: O=C1/C(=C/c2cccnc2)/Oc2c1ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H13NO6/c24-21-16-5-4-15(10-18(16)29-20(21)8-13-2-1-7-23-11-13)28-22(25)14-3-6-17-19(9-14)27-12-26-17/h1-11H,12H2/b20-8-
• InChIKey: HQJPELHJTXCCNR-ZBKNUEDVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255483
• PubChem CID: 1803970

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2154233
• LogD (pH = 7.4): 3.2685387
• Log P: 3.2692707
• Molar Refractivity: 102.4592 cm^3
• Polarizability: 39.016506 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds