ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191638
• Molecular Formular: C31H24O10
• Molecular Mass: 556.51626
• Monoisotopic Mass: 556.13694697
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)Oc1cc2oc(c(c(=O)c2cc1)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1c(C)oc2c1cc(cc2)OC(=O)C
• InChI: InChI=1S/C31H24O10/c1-5-37-31(35)29-27(18-6-8-19(36-4)9-7-18)28(33)22-12-10-21(15-25(22)41-29)40-30(34)26-16(2)38-24-13-11-20(14-23(24)26)39-17(3)32/h6-15H,5H2,1-4H3
• InChIKey: PFVXKNUJJUOJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-[5-(acetyloxy)-2-methyl-1-benzofuran-3-carbonyloxy]-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247548
• PubChem CID: 1415884

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.17094
• LogD (pH = 7.4): 5.17094
• Log P: 5.17094
• Molar Refractivity: 145.9525 cm^3
• Polarizability: 56.838352 Å^3
• Polar Surface Area: 127.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds