7,8-dihydroxy-4-methyl-3-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase ID: 218172
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C21H19NO5/c1-12-14-8-9-17(23)19(25)20(14)27-21(26)15(12)11-18(24)22-10-4-6-13-5-2-3-7-16(13)22/h2-3,5,7-9,23,25H,4,6,10-11H2,1H3
• InChIKey: XHMBSDZWORIHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-methyl-3-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274082
• PubChem CID: 16408150

CALCULATED PROPERTIES

• Acid pKa: 7.976105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4268875
• LogD (pH = 7.4): 3.3268645
• Log P: 3.4283261
• Molar Refractivity: 99.7197 cm^3
• Polarizability: 38.0333 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds