4-hydroxy-3-(2-oxo-2H-chromen-3-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 182554
• Molecular Formular: C18H11NO4
• Molecular Mass: 305.28424
• Monoisotopic Mass: 305.06880784
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c(c2c([nH]c1=O)cccc2)O
• Canonical SMILES: O=c1oc2ccccc2cc1c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C18H11NO4/c20-16-11-6-2-3-7-13(11)19-17(21)15(16)12-9-10-5-1-4-8-14(10)23-18(12)22/h1-9H,(H2,19,20,21)
• InChIKey: BDFRTCNSCCPAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(2-oxo-2H-chromen-3-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-3-(2-oxochromen-3-yl)-1H-quinolin-2-one

Database IDs

• PubChem SID: 164238464
• PubChem CID: 54676330

CALCULATED PROPERTIES

• Acid pKa: 6.669119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0367684
• LogD (pH = 7.4): 1.2637353
• Log P: 2.0651927
• Molar Refractivity: 86.4301 cm^3
• Polarizability: 31.730585 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds