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

• ChemBase ID: 199563
• Molecular Formular: C27H22O8
• Molecular Mass: 474.45878
• Monoisotopic Mass: 474.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C27H22O8/c1-16-26(35-20-10-6-18(7-11-20)27(30)32-3)25(29)22-13-12-21(14-24(22)34-16)33-15-23(28)17-4-8-19(31-2)9-5-17/h4-14H,15H2,1-3H3
• InChIKey: GVNXHWVXUMAHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255473
• PubChem CID: 1803936

CALCULATED PROPERTIES

• Acid pKa: 16.851162
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.348938
• LogD (pH = 7.4): 4.348938
• Log P: 4.348938
• Molar Refractivity: 128.1879 cm^3
• Polarizability: 48.685795 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds