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

• ChemBase ID: 209837
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)CC)cc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C20H16O6/c1-3-18(21)25-14-8-9-15-16(11-14)26-17(19(15)22)10-12-4-6-13(7-5-12)20(23)24-2/h4-11H,3H2,1-2H3/b17-10-
• InChIKey: NBUBGCUAHBOJRU-YVLHZVERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265747
• PubChem CID: 1788434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5135481
• LogD (pH = 7.4): 3.5135481
• Log P: 3.5135481
• Molar Refractivity: 94.8309 cm^3
• Polarizability: 35.98228 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds