ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate

• ChemBase ID: 101751
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1(cc(oc1C)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C15H16O3/c1-4-17-15(16)13-9-14(18-11(13)3)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: PXKJXAHWYBFSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-(4-methylphenyl)furan-3-carboxylate
• Synonyms: ethyl 2-methyl-5-(4-methylphenyl)-3-furoate

Database IDs

• CAS Number: 4302-54-9
• MDL Number: MFCD05664427
• PubChem SID: 162086829
• PubChem CID: 2794728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7539854
• LogD (pH = 7.4): 3.7539854
• Log P: 3.7539854
• Molar Refractivity: 70.5499 cm^3
• Polarizability: 27.946913 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%