3-[4-(ethoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 200746
• Molecular Formular: C28H24O10
• Molecular Mass: 520.48416
• Monoisotopic Mass: 520.13694697
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H24O10/c1-5-35-27(30)16-6-8-18(9-7-16)37-24-15-36-21-14-19(10-11-20(21)25(24)29)38-28(31)17-12-22(32-2)26(34-4)23(13-17)33-3/h6-15H,5H2,1-4H3
• InChIKey: HZENNUADNHNDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)phenoxy]-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164256656
• PubChem CID: 1805425

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.775215
• LogD (pH = 7.4): 4.775215
• Log P: 4.775215
• Molar Refractivity: 135.4818 cm^3
• Polarizability: 51.923534 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds