ethyl 3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylate

• ChemBase ID: 231327
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(c(c2c(o1)ccc(c2)CCC(=O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)CCC(=O)C
• InChI: InChI=1S/C16H18O4/c1-4-19-16(18)15-11(3)13-9-12(6-5-10(2)17)7-8-14(13)20-15/h7-9H,4-6H2,1-3H3
• InChIKey: OZSPYDDURRSTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-5-(3-oxobutyl)-1-benzofuran-2-carboxylate
• Synonyms: 3-Methyl-5-(3-oxo-butyl)-benzofuran-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965819
• PubChem SID: 164287237
• PubChem CID: 2388826

CALCULATED PROPERTIES

• Acid pKa: 19.59154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3380191
• LogD (pH = 7.4): 3.3380191
• Log P: 3.3380191
• Molar Refractivity: 76.0514 cm^3
• Polarizability: 30.176706 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%