(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 213654
• Molecular Formular: C35H28O9
• Molecular Mass: 592.59142
• Monoisotopic Mass: 592.17333248
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2c(C)oc3c2cc(OCc2ccccc2)cc3)cc(c1OC)OC
• InChI: InChI=1S/C35H28O9/c1-20-32(26-17-23(11-13-27(26)42-20)41-19-21-8-6-5-7-9-21)35(37)43-24-10-12-25-28(18-24)44-29(33(25)36)14-22-15-30(38-2)34(40-4)31(16-22)39-3/h5-18H,19H2,1-4H3/b29-14-
• InChIKey: XMKXCQSCCPYATH-NUJZUDFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164269564
• PubChem CID: 6221801

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.3161826
• LogD (pH = 7.4): 6.3161826
• Log P: 6.3161826
• Molar Refractivity: 163.3054 cm^3
• Polarizability: 63.235016 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds