2-ethoxy-4-formylphenyl furan-2-carboxylate

• ChemBase ID: 26150
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: C(=O)(c1occc1)Oc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C14H12O5/c1-2-17-13-8-10(9-15)5-6-11(13)19-14(16)12-4-3-7-18-12/h3-9H,2H2,1H3
• InChIKey: MKLYKPSRZZUUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl furan-2-carboxylate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl furan-2-carboxylate
• Synonyms: 2-Ethoxy-4-formylphenyl 2-furoate

Database IDs

• MDL Number: MFCD00744693
• PubChem SID: 160989457
• PubChem CID: 672303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.606567
• LogD (pH = 7.4): 2.606567
• Log P: 2.606567
• Molar Refractivity: 68.0476 cm^3
• Polarizability: 25.658985 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false