4-butyl-7-methyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 194396
• Molecular Formular: C26H24O4
• Molecular Mass: 400.46636
• Monoisotopic Mass: 400.16745925
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1cc2c(cc1)cccc2)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)c1ccc3c(c1)cccc3)cc(c2)C
• InChI: InChI=1S/C26H24O4/c1-3-4-7-21-15-25(28)30-24-13-17(2)12-23(26(21)24)29-16-22(27)20-11-10-18-8-5-6-9-19(18)14-20/h5-6,8-15H,3-4,7,16H2,1-2H3
• InChIKey: SJFVVQIYLUOAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-methyl-5-[2-(naphthalen-2-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164250306
• PubChem CID: 2173954

CALCULATED PROPERTIES

• Acid pKa: 16.59328
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9939094
• LogD (pH = 7.4): 5.9939094
• Log P: 5.9939094
• Molar Refractivity: 117.4899 cm^3
• Polarizability: 46.370277 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds