4-butyl-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one

• ChemBase ID: 194454
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1ccc(cc1)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)c1ccc(cc1)OC)cc(c2)C
• InChI: InChI=1S/C23H24O5/c1-4-5-6-17-13-22(25)28-21-12-15(2)11-20(23(17)21)27-14-19(24)16-7-9-18(26-3)10-8-16/h7-13H,4-6,14H2,1-3H3
• InChIKey: FPJNOKPHEQDQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-7-methylchromen-2-one

Database IDs

• PubChem SID: 164250364
• PubChem CID: 1747989

CALCULATED PROPERTIES

• Acid pKa: 16.849806
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.846761
• LogD (pH = 7.4): 4.846761
• Log P: 4.846761
• Molar Refractivity: 107.5029 cm^3
• Polarizability: 41.349594 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds