5-{4-carboxy-3-[3-(4-octadecanamidophenyl)-3-oxopropanamido]phenoxy}benzene-1,3-dicarboxylic acid

• ChemBase ID: 183355
• Molecular Formular: C42H52N2O10
• Molecular Mass: 744.86968
• Monoisotopic Mass: 744.36219587
• SMILES: c1(c(NC(=O)CC(=O)c2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)cc(Oc2cc(C(=O)O)cc(C(=O)O)c2)cc1)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(ccc1C(=O)O)Oc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-32-20-18-29(19-21-32)37(45)28-39(47)44-36-27-33(22-23-35(36)42(52)53)54-34-25-30(40(48)49)24-31(26-34)41(50)51/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)
• InChIKey: FJGPDGQXRAXQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-carboxy-3-[3-(4-octadecanamidophenyl)-3-oxopropanamido]phenoxy}benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-{4-carboxy-3-[3-(4-octadecanamidophenyl)-3-oxopropanamido]phenoxy}benzene-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164239265
• PubChem CID: 3288880

CALCULATED PROPERTIES

• Acid pKa: 3.1755183
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 5.2983236
• LogD (pH = 7.4): 0.77590513
• Log P: 10.587235
• Molar Refractivity: 207.5965 cm^3
• Polarizability: 78.38326 Å^3
• Polar Surface Area: 196.4 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds