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

• ChemBase ID: 188175
• Molecular Formular: C25H30O4
• Molecular Mass: 394.5033
• Monoisotopic Mass: 394.21440944
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H30O4/c1-5-6-7-8-12-22-17(2)21-13-14-23(18(3)24(21)29-25(22)26)28-16-19-10-9-11-20(15-19)27-4/h9-11,13-15H,5-8,12,16H2,1-4H3
• InChIKey: IHVXZMRLJPJYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244085
• PubChem CID: 1774245

CALCULATED PROPERTIES

• Log P: 6.6237
• Molar Refractivity: 115.7729 cm^3
• Polarizability: 44.984543 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6237
• LogD (pH = 7.4): 6.6237

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds