3-hexyl-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189112
• Molecular Formular: C26H32O6
• Molecular Mass: 440.52868
• Monoisotopic Mass: 440.21988874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1cc(c(c(c1)OC)OC)OC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H32O6/c1-6-7-8-9-10-21-17(2)20-12-11-19(15-22(20)32-26(21)27)31-16-18-13-23(28-3)25(30-5)24(14-18)29-4/h11-15H,6-10,16H2,1-5H3
• InChIKey: FAKFLVVQEVFLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-4-methyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164245022
• PubChem CID: 1789276

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.794936
• LogD (pH = 7.4): 5.794936
• Log P: 5.794936
• Molar Refractivity: 123.6581 cm^3
• Polarizability: 48.25012 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds