methyl 5-(2-ethoxy-4-formylphenoxymethyl)furan-2-carboxylate

• ChemBase ID: 231919
• Molecular Formular: C16H16O6
• Molecular Mass: 304.29464
• Monoisotopic Mass: 304.09468823
• SMILES: c1(oc(cc1)COc1c(cc(C=O)cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C16H16O6/c1-3-20-15-8-11(9-17)4-6-13(15)21-10-12-5-7-14(22-12)16(18)19-2/h4-9H,3,10H2,1-2H3
• InChIKey: SUMHBCLAJRWJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-ethoxy-4-formylphenoxymethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-ethoxy-4-formylphenoxymethyl)furan-2-carboxylate
• Synonyms: 5-(2-Ethoxy-4-formyl-phenoxymethyl)-furan-2-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD04610463
• PubChem SID: 164287829
• PubChem CID: 2060832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4354115
• LogD (pH = 7.4): 2.4354115
• Log P: 2.4354115
• Molar Refractivity: 79.2233 cm^3
• Polarizability: 30.052221 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%