4-methyl-2-(2-oxo-2H-chromen-3-yl)-5H-chromeno[4,3-b]pyridin-5-one

• ChemBase ID: 183708
• Molecular Formular: C22H13NO4
• Molecular Mass: 355.34292
• Monoisotopic Mass: 355.0844579
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1nc2c(c(=O)oc3c2cccc3)c(c1)C
• Canonical SMILES: O=c1oc2ccccc2cc1c1cc(C)c2c(n1)c1ccccc1oc2=O
• InChI: InChI=1S/C22H13NO4/c1-12-10-16(15-11-13-6-2-4-8-17(13)26-21(15)24)23-20-14-7-3-5-9-18(14)27-22(25)19(12)20/h2-11H,1H3
• InChIKey: LMBDKKRQADAJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-oxo-2H-chromen-3-yl)-5H-chromeno[4,3-b]pyridin-5-one
• IUPAC Traditional name: 4-methyl-2-(2-oxochromen-3-yl)chromeno[4,3-b]pyridin-5-one

Database IDs

• PubChem SID: 164239618
• PubChem CID: 987607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.470955
• LogD (pH = 7.4): 4.4709783
• Log P: 4.4709787
• Molar Refractivity: 99.0221 cm^3
• Polarizability: 39.01849 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds