ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 202056
• Molecular Formular: C27H22O8
• Molecular Mass: 474.45878
• Monoisotopic Mass: 474.13146766
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C27H22O8/c1-3-32-27(30)18-6-10-20(11-7-18)35-25-16-34-24-14-21(12-13-22(24)26(25)29)33-15-23(28)17-4-8-19(31-2)9-5-17/h4-14,16H,3,15H2,1-2H3
• InChIKey: LDLHRCZPCCEANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164257966
• PubChem CID: 1762966

CALCULATED PROPERTIES

• Acid pKa: 16.851234
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5036736
• LogD (pH = 7.4): 4.5036736
• Log P: 4.5036736
• Molar Refractivity: 127.1174 cm^3
• Polarizability: 48.686016 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds