3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-(2-phenylethyl)benzoate

• ChemBase ID: 189790
• Molecular Formular: C31H24O6
• Molecular Mass: 492.51866
• Monoisotopic Mass: 492.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(CCc3ccccc3)cccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccccc1CCc1ccccc1
• InChI: InChI=1S/C31H24O6/c1-34-23-13-15-24(16-14-23)36-29-20-35-28-19-25(17-18-27(28)30(29)32)37-31(33)26-10-6-5-9-22(26)12-11-21-7-3-2-4-8-21/h2-10,13-20H,11-12H2,1H3
• InChIKey: CJVGYUVLKGEESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-(2-phenylethyl)benzoate
• IUPAC Traditional name: 3-(4-methoxyphenoxy)-4-oxochromen-7-yl 2-(2-phenylethyl)benzoate

Database IDs

• PubChem SID: 164245700
• PubChem CID: 1591037

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.2666354
• LogD (pH = 7.4): 7.2666354
• Log P: 7.2666354
• Molar Refractivity: 140.1197 cm^3
• Polarizability: 53.66416 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds