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

• ChemBase ID: 199494
• Molecular Formular: C33H24O7
• Molecular Mass: 532.53946
• Monoisotopic Mass: 532.15220311
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(OC)ccc3)/O2)cc1
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C33H24O7/c1-20-31(27-17-24(12-14-28(27)38-20)37-19-21-7-4-3-5-8-21)33(35)39-25-11-13-26-29(18-25)40-30(32(26)34)16-22-9-6-10-23(15-22)36-2/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: ZYEQEGBYVCQINN-UHBFCERESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255404
• PubChem CID: 1803686

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.631525
• LogD (pH = 7.4): 6.631525
• Log P: 6.631525
• Molar Refractivity: 150.379 cm^3
• Polarizability: 58.19624 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds