4-(2H-chromen-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 228229
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2C1=Cc2c(OC1)cccc2
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C18H15NO4/c1-10-6-15-17(18(21)19-10)13(8-16(20)23-15)12-7-11-4-2-3-5-14(11)22-9-12/h2-7,13H,8-9H2,1H3,(H,19,21)
• InChIKey: NTHFGBIKVDDYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-chromen-3-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 4-(2H-chromen-3-yl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164284139
• PubChem CID: 71755344

CALCULATED PROPERTIES

• Acid pKa: 3.7529378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3877796
• LogD (pH = 7.4): -1.0609418
• Log P: 1.2727737
• Molar Refractivity: 86.7098 cm^3
• Polarizability: 32.24971 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds