3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one

• ChemBase ID: 199490
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C27H24O7/c1-4-31-23-7-5-6-8-24(23)34-27-17(2)33-25-15-20(13-14-21(25)26(27)29)32-16-22(28)18-9-11-19(30-3)12-10-18/h5-15H,4,16H2,1-3H3
• InChIKey: SLGPXNULCCXKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-ethoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methylchromen-4-one

Database IDs

• PubChem SID: 164255400
• PubChem CID: 1803677

CALCULATED PROPERTIES

• Acid pKa: 16.85116
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.544598
• LogD (pH = 7.4): 4.544598
• Log P: 4.544598
• Molar Refractivity: 127.3744 cm^3
• Polarizability: 48.605396 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds