4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3-phenylphenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79233
• Molecular Formular: C22H24Cl2O4
• Molecular Mass: 423.32956
• Monoisotopic Mass: 422.10516461
• SMILES: O(c1ccc(cc1c1ccccc1)OC(=O)C(CCl)(C)C)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Oc1ccc(c(c1)c1ccccc1)OC(=O)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C22H24Cl2O4/c1-21(2,13-23)19(25)27-16-10-11-18(28-20(26)22(3,4)14-24)17(12-16)15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3
• InChIKey: LFPSPAJLKAWGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3-phenylphenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 4-[(3-chloro-2,2-dimethylpropanoyl)oxy]-3-phenylphenyl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 5-[(3-chloro-2,2-dimethylpropanoyl)oxy][1,1'-biphenyl]-2-yl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD00109249
• PubChem SID: 162043996
• PubChem CID: 2774875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5817075
• LogD (pH = 7.4): 6.5817075
• Log P: 6.5817075
• Molar Refractivity: 110.5152 cm^3
• Polarizability: 44.811428 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false