3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl pyridine-3-carboxylate

• ChemBase ID: 189545
• Molecular Formular: C22H15NO5
• Molecular Mass: 373.3582
• Monoisotopic Mass: 373.09502259
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cnccc1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1cccnc1
• InChI: InChI=1S/C22H15NO5/c1-14-4-2-6-16(10-14)27-20-13-26-19-11-17(7-8-18(19)21(20)24)28-22(25)15-5-3-9-23-12-15/h2-13H,1H3
• InChIKey: MMIGNYVKALITBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl pyridine-3-carboxylate
• IUPAC Traditional name: 3-(3-methylphenoxy)-4-oxochromen-7-yl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164245455
• PubChem CID: 1167067

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1816955
• LogD (pH = 7.4): 4.1836677
• Log P: 4.183693
• Molar Refractivity: 102.2026 cm^3
• Polarizability: 38.899506 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds