4-butyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one

• ChemBase ID: 194998
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1cc(OC)ccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)c1cccc(c1)OC)cc(c2)C
• InChI: InChI=1S/C23H24O5/c1-4-5-7-17-13-22(25)28-21-11-15(2)10-20(23(17)21)27-14-19(24)16-8-6-9-18(12-16)26-3/h6,8-13H,4-5,7,14H2,1-3H3
• InChIKey: NSODNHVDJPTSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-5-[2-(3-methoxyphenyl)-2-oxoethoxy]-7-methylchromen-2-one

Database IDs

• PubChem SID: 164250908
• PubChem CID: 1798586

CALCULATED PROPERTIES

• Acid pKa: 16.524467
• 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: 41.350174 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