3-hexyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 195133
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C26H30O5/c1-5-6-7-8-12-22-17(2)21-13-14-24(18(3)25(21)31-26(22)28)30-16-23(27)19-10-9-11-20(15-19)29-4/h9-11,13-15H,5-8,12,16H2,1-4H3
• InChIKey: PRXWHGLUXXHWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164251043
• PubChem CID: 1798769

CALCULATED PROPERTIES

• Acid pKa: 16.545998
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.131449
• LogD (pH = 7.4): 6.131449
• Log P: 6.131449
• Molar Refractivity: 121.062 cm^3
• Polarizability: 46.874195 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