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

• ChemBase ID: 200459
• Molecular Formular: C31H22O7
• Molecular Mass: 506.50218
• Monoisotopic Mass: 506.13655304
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3oc(cc3)C)/O2)cc1
• Canonical SMILES: Cc1ccc(o1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C31H22O7/c1-18-8-9-22(35-18)16-28-30(32)24-12-10-23(15-27(24)38-28)37-31(33)29-19(2)36-26-13-11-21(14-25(26)29)34-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b28-16-
• InChIKey: HTZJFPUOQFRATC-NTFVMDSBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256369
• PubChem CID: 1757929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.049004
• LogD (pH = 7.4): 6.049004
• Log P: 6.049004
• Molar Refractivity: 141.4564 cm^3
• Polarizability: 54.309807 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds