(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 201280
• Molecular Formular: C29H22O8
• Molecular Mass: 498.48018
• Monoisotopic Mass: 498.13146766
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C3=O)c(o2)C
• InChI: InChI=1S/C29H22O8/c1-4-34-19-10-12-23-22(14-19)26(16(2)35-23)29(32)36-20-9-11-21-24(15-20)37-25(27(21)30)13-17-5-7-18(8-6-17)28(31)33-3/h5-15H,4H2,1-3H3/b25-13-
• InChIKey: RTAQICBOQTUTGK-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164257190
• PubChem CID: 1759502

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4250083
• LogD (pH = 7.4): 5.4250083
• Log P: 5.4250083
• Molar Refractivity: 136.0771 cm^3
• Polarizability: 52.35522 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds