5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 310787
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(oc(c(c1)COc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C14H14O4/c1-9-3-5-12(6-4-9)17-8-11-7-13(14(15)16)18-10(11)2/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: AWXJBCZMGZDXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(4-methylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-methyl-4-[(4-methylphenoxy)methyl]-2-furoic acid

Database IDs

• CAS Number: 331670-05-4
• MDL Number: MFCD00442873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6509347
• LogD (pH = 7.4): -0.48225042
• Log P: 2.97086
• Molar Refractivity: 66.9718 cm^3
• Polarizability: 25.186247 Å^3
• Polar Surface Area: 59.67 Å^2