1,5-dihydroxy-1,5-bis(quinolin-2-yl)pentan-3-one

• ChemBase ID: 184242
• Molecular Formular: C23H20N2O3
• Molecular Mass: 372.4165
• Monoisotopic Mass: 372.14739251
• SMILES: n1c(C(CC(=O)CC(c2nc3c(cc2)cccc3)O)O)ccc2c1cccc2
• Canonical SMILES: O=C(CC(c1ccc2c(n1)cccc2)O)CC(c1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C23H20N2O3/c26-17(13-22(27)20-11-9-15-5-1-3-7-18(15)24-20)14-23(28)21-12-10-16-6-2-4-8-19(16)25-21/h1-12,22-23,27-28H,13-14H2
• InChIKey: ZHFDAQCVGOFONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dihydroxy-1,5-bis(quinolin-2-yl)pentan-3-one
• IUPAC Traditional name: 1,5-dihydroxy-1,5-bis(quinolin-2-yl)pentan-3-one

Database IDs

• PubChem SID: 164240152
• PubChem CID: 3122515

CALCULATED PROPERTIES

• Acid pKa: 13.3120365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2711177
• LogD (pH = 7.4): 3.2965908
• Log P: 3.296921
• Molar Refractivity: 104.512 cm^3
• Polarizability: 43.7168 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds