5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 122200
• Molecular Formular: C14H13ClO4
• Molecular Mass: 280.70362
• Monoisotopic Mass: 280.05023658
• SMILES: c1(oc(cc1)COc1cc(c(c(c1)C)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H13ClO4/c1-8-5-11(6-9(2)13(8)15)18-7-10-3-4-12(19-10)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: PKAGAGHZBLSWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-((4-chloro-3,5-dimethylphenoxy)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162216553
• PubChem CID: 7015945

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4496047
• LogD (pH = 7.4): 0.3491341
• Log P: 3.808766
• Molar Refractivity: 71.5456 cm^3
• Polarizability: 27.097103 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true