6-ethyl-7-hydroxy-3-(quinolin-2-yl)-4H-chromen-4-one

• ChemBase ID: 184488
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1nc2c(cc1)cccc2
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H15NO3/c1-2-12-9-14-19(10-18(12)22)24-11-15(20(14)23)17-8-7-13-5-3-4-6-16(13)21-17/h3-11,22H,2H2,1H3
• InChIKey: XQDACQSBFZFYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(quinolin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(quinolin-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164240398
• PubChem CID: 5408046

CALCULATED PROPERTIES

• Acid pKa: 6.70865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.509359
• LogD (pH = 7.4): 3.7777293
• Log P: 4.535498
• Molar Refractivity: 90.9126 cm^3
• Polarizability: 36.11544 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds