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

• ChemBase ID: 201928
• Molecular Formular: C22H15NO5
• Molecular Mass: 373.3582
• Monoisotopic Mass: 373.09502259
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C22H15NO5/c1-26-16-6-2-5-15(11-16)22(25)27-17-7-8-18-19(12-17)28-20(21(18)24)10-14-4-3-9-23-13-14/h2-13H,1H3/b20-10-
• InChIKey: UJOHRBYAEQVCSG-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257838
• PubChem CID: 1762558

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4345188
• LogD (pH = 7.4): 3.487634
• Log P: 3.4883661
• Molar Refractivity: 103.1555 cm^3
• Polarizability: 39.044487 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds