diphenylfuran-3,4-dicarboxylic acid

• ChemBase ID: 6305
• Molecular Formular: C18H12O5
• Molecular Mass: 308.28488
• Monoisotopic Mass: 308.06847348
• SMILES: c1ccccc1c1oc(c(c1C(=O)O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1c(oc(c1C(=O)O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)
• InChIKey: QPKYPOMZPFDBEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylfuran-3,4-dicarboxylic acid
• IUPAC Traditional name: diphenylfuran-3,4-dicarboxylic acid
• Synonyms: 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID

Database IDs

• PubChem SID: 162103370
• PubChem CID: 220535

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3601346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2074244
• LogD (pH = 7.4): -1.0247064
• Log P: 3.56311
• Molar Refractivity: 83.1112 cm^3
• Polarizability: 33.76977 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.39
• LOG S: -3.98
• Solubility (Water): 3.21e-02 g/l

DETAILS

DrugBank - DB08702

Drug information: experimental