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

• ChemBase ID: 188261
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)OC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H28O5/c1-4-5-6-7-8-22-17(2)21-14-13-20(15-24(21)30-25(22)27)29-16-23(26)18-9-11-19(28-3)12-10-18/h9-15H,4-8,16H2,1-3H3
• InChIKey: HPYJUAJOGSKKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244171
• PubChem CID: 1780324

CALCULATED PROPERTIES

• Acid pKa: 16.867525
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6180277
• LogD (pH = 7.4): 5.6180277
• Log P: 5.6180277
• Molar Refractivity: 116.0208 cm^3
• Polarizability: 45.10688 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds