3-butyl-4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 188436
• Molecular Formular: C23H24O4
• Molecular Mass: 364.43426
• Monoisotopic Mass: 364.16745925
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)C)cc2)C)CCCC
• Canonical SMILES: CCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H24O4/c1-4-5-6-20-16(3)19-12-11-18(13-22(19)27-23(20)25)26-14-21(24)17-9-7-15(2)8-10-17/h7-13H,4-6,14H2,1-3H3
• InChIKey: BLGPBQNQROBTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-butyl-4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164244346
• PubChem CID: 1781075

CALCULATED PROPERTIES

• Acid pKa: 16.829914
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3999834
• LogD (pH = 7.4): 5.3999834
• Log P: 5.3999834
• Molar Refractivity: 105.3968 cm^3
• Polarizability: 40.672997 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds