ethyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 231324
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c1(c(c2c(o1)ccc(c2)OCC)C)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(C)c(o2)C(=O)OCC
• InChI: InChI=1S/C14H16O4/c1-4-16-10-6-7-12-11(8-10)9(3)13(18-12)14(15)17-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: CUAUKXREEYHCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
• Synonyms: 5-Ethoxy-3-methyl-benzofuran-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965822
• PubChem SID: 164287234
• PubChem CID: 2388833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1252134
• LogD (pH = 7.4): 3.1252134
• Log P: 3.1252134
• Molar Refractivity: 67.8035 cm^3
• Polarizability: 27.098272 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.338

Product Information

• Purity: 95%