4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 190706
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)C)O)Cc1c(c2c([nH]c1=O)ccc(c2)C)O
• Canonical SMILES: Oc1c(Cc2c(=O)[nH]c3c(c2O)cc(cc3)C)c(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H18N2O4/c1-10-3-5-16-12(7-10)18(24)14(20(26)22-16)9-15-19(25)13-8-11(2)4-6-17(13)23-21(15)27/h3-8H,9H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
• InChIKey: IWENJXLLHPNZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-6-methyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164246616
• PubChem CID: 54677851

CALCULATED PROPERTIES

• Acid pKa: 6.8576035
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.5780504
• LogD (pH = 7.4): 1.7595898
• Log P: 2.5968401
• Molar Refractivity: 106.7364 cm^3
• Polarizability: 38.16712 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds