2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid

• ChemBase ID: 181215
• Molecular Formular: C24H26O10
• Molecular Mass: 474.45724
• Monoisotopic Mass: 474.15259703
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)OCCCCOc1ccc(C(C(=O)O)CC(=O)O)cc1)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCCCCOc1ccc(cc1)C(C(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C24H26O10/c25-21(26)13-19(23(29)30)15-3-7-17(8-4-15)33-11-1-2-12-34-18-9-5-16(6-10-18)20(24(31)32)14-22(27)28/h3-10,19-20H,1-2,11-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: BECUWYXLSJSOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-{4-[4-(1,2-dicarboxyethyl)phenoxy]butoxy}phenyl)butanedioic acid

Database IDs

• PubChem SID: 164237125
• PubChem CID: 3105283

CALCULATED PROPERTIES

• Acid pKa: 3.501714
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.5864754
• LogD (pH = 7.4): -8.096503
• Log P: 2.6470695
• Molar Refractivity: 116.8804 cm^3
• Polarizability: 45.597397 Å^3
• Polar Surface Area: 167.66 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds