(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 201046
• Molecular Formular: C23H17NO6
• Molecular Mass: 403.38418
• Monoisotopic Mass: 403.10558727
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C23H17NO6/c1-27-18-8-5-15(11-20(18)28-2)23(26)29-16-6-7-17-19(12-16)30-21(22(17)25)10-14-4-3-9-24-13-14/h3-13H,1-2H3/b21-10-
• InChIKey: XADHDBNGQYKPPW-FBHDLOMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164256956
• PubChem CID: 1758892

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2768474
• LogD (pH = 7.4): 3.3299627
• Log P: 3.3306947
• Molar Refractivity: 109.6187 cm^3
• Polarizability: 41.57611 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds