methyl 4-{[(2Z)-3-oxo-6-[2-oxo-2-(propan-2-yloxy)ethoxy]-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 200301
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)C
• InChI: InChI=1S/C22H20O7/c1-13(2)28-20(23)12-27-16-8-9-17-18(11-16)29-19(21(17)24)10-14-4-6-15(7-5-14)22(25)26-3/h4-11,13H,12H2,1-3H3/b19-10-
• InChIKey: HTKHNJJXUZGPGC-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-3-oxo-6-[2-oxo-2-(propan-2-yloxy)ethoxy]-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-(2-isopropoxy-2-oxoethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164256211
• PubChem CID: 1757512

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4453404
• LogD (pH = 7.4): 3.4453404
• Log P: 3.4453404
• Molar Refractivity: 105.5559 cm^3
• Polarizability: 40.375973 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds