3-ethyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 194546
• Molecular Formular: C24H20O4
• Molecular Mass: 372.4132
• Monoisotopic Mass: 372.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1cc3c(cc1)cccc3)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H20O4/c1-3-20-15(2)21-11-10-19(13-23(21)28-24(20)26)27-14-22(25)18-9-8-16-6-4-5-7-17(16)12-18/h4-13H,3,14H2,1-2H3
• InChIKey: AYMFLMQGGSGSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4-methyl-7-[2-(naphthalen-2-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164250456
• PubChem CID: 1748121

CALCULATED PROPERTIES

• Acid pKa: 16.611004
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9869013
• LogD (pH = 7.4): 4.9869013
• Log P: 4.9869013
• Molar Refractivity: 107.6038 cm^3
• Polarizability: 42.755917 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds