bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate

• ChemBase ID: 84626
• Molecular Formular: C22H12Cl6O4
• Molecular Mass: 553.04628
• Monoisotopic Mass: 549.88667494
• SMILES: O(c1c(cc(cc1Cl)Cl)Cl)C(=O)C(C(=O)Oc1c(cc(cc1Cl)Cl)Cl)Cc1ccccc1
• Canonical SMILES: O=C(C(C(=O)Oc1c(Cl)cc(cc1Cl)Cl)Cc1ccccc1)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C22H12Cl6O4/c23-12-7-15(25)19(16(26)8-12)31-21(29)14(6-11-4-2-1-3-5-11)22(30)32-20-17(27)9-13(24)10-18(20)28/h1-5,7-10,14H,6H2
• InChIKey: RNBMJSSNLLUUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate
• IUPAC Traditional name: bis(2,4,6-trichlorophenyl) 2-benzylpropanedioate
• Synonyms: di(2,4,6-trichlorophenyl) 2-benzylmalonate

Database IDs

• MDL Number: MFCD00220060
• PubChem SID: 162071742
• PubChem CID: 2782299

CALCULATED PROPERTIES

• Acid pKa: 8.108509
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.021154
• LogD (pH = 7.4): 8.945285
• Log P: 9.022215
• Molar Refractivity: 126.1805 cm^3
• Polarizability: 49.922863 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false