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

• ChemBase ID: 227680
• Molecular Formular: C15H12ClNO4
• Molecular Mass: 305.71308
• Monoisotopic Mass: 305.04548555
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(cc1)O)Cl
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H12ClNO4/c1-7-4-12-14(15(20)17-7)9(6-13(19)21-12)8-2-3-11(18)10(16)5-8/h2-5,9,18H,6H2,1H3,(H,17,20)
• InChIKey: HEURQCDPYGHEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283590
• PubChem CID: 71754803

CALCULATED PROPERTIES

• Acid pKa: 7.932278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6382506
• LogD (pH = 7.4): 1.5289282
• Log P: 1.6398416
• Molar Refractivity: 78.9183 cm^3
• Polarizability: 29.497654 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds