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

• ChemBase ID: 182882
• Molecular Formular: C22H22O10
• Molecular Mass: 446.40408
• Monoisotopic Mass: 446.1212969
• SMILES: C(=O)(C(CC(=O)O)c1ccc(cc1)OCCOc1ccc(C(C(=O)O)CC(=O)O)cc1)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCCOc1ccc(cc1)C(C(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H22O10/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
• InChIKey: HCPDOMFJPYSCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238792
• PubChem CID: 5159637

CALCULATED PROPERTIES

• Acid pKa: 3.4376562
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -2.2940233
• LogD (pH = 7.4): -8.737214
• Log P: 2.0697472
• Molar Refractivity: 107.3704 cm^3
• Polarizability: 41.951904 Å^3
• Polar Surface Area: 167.66 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds