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

• ChemBase ID: 194150
• Molecular Formular: C29H30O4
• Molecular Mass: 442.5461
• Monoisotopic Mass: 442.21440944
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(cc1)cccc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30O4/c1-4-5-6-7-12-25-19(2)24-15-16-27(20(3)28(24)33-29(25)31)32-18-26(30)23-14-13-21-10-8-9-11-22(21)17-23/h8-11,13-17H,4-7,12,18H2,1-3H3
• InChIKey: HVQNPVDNBMMMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250060
• PubChem CID: 3844162

CALCULATED PROPERTIES

• Acid pKa: 16.61481
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.2785974
• LogD (pH = 7.4): 7.2785974
• Log P: 7.2785974
• Molar Refractivity: 131.049 cm^3
• Polarizability: 51.90764 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds