3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 196278
• Molecular Formular: C26H20O9
• Molecular Mass: 476.4316
• Monoisotopic Mass: 476.11073222
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H20O9/c1-30-20-11-6-16(12-22(20)31-2)26(29)35-18-9-10-19-21(13-18)33-14-23(24(19)27)34-17-7-4-15(5-8-17)25(28)32-3/h4-14H,1-3H3
• InChIKey: MZVYIAQWEFFQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252188
• PubChem CID: 1308501

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5760784
• LogD (pH = 7.4): 4.5760784
• Log P: 4.5760784
• Molar Refractivity: 124.27 cm^3
• Polarizability: 47.546394 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds