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

• ChemBase ID: 189125
• Molecular Formular: C23H26O6
• Molecular Mass: 398.44894
• Monoisotopic Mass: 398.17293855
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1cc(c(c(c1)OC)OC)OC)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H26O6/c1-5-6-7-16-12-22(24)29-19-13-17(8-9-18(16)19)28-14-15-10-20(25-2)23(27-4)21(11-15)26-3/h8-13H,5-7,14H2,1-4H3
• InChIKey: DCKFXGCCDGMERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245035
• PubChem CID: 1589182

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.510248
• LogD (pH = 7.4): 4.510248
• Log P: 4.510248
• Molar Refractivity: 110.099 cm^3
• Polarizability: 42.7306 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds