2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

C25H22ClF3O9 — CID 66760085

IUPAC2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(=O)OCOC(=O)C(COC(C)=O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3O9/c1-14(30)36-12-24(22(33)34,23(35)38-13-37-15(2)31)20(16-5-9-19(26)10-6-16)11-21(32)17-3-7-18(8-4-17)25(27,28)29/h3-10,20H,11-13H2,1-2H3,(H,33,34)
InChIKeyKIEFKTKJVJBZEF-UHFFFAOYSA-N
MW558.89 g/mol
LogP4.41
Rot. Bonds11

About 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 66760085) has the molecular formula C25H22ClF3O9 and a molecular weight of 558.89 g/mol. Its IUPAC name is 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID66760085
Molecular FormulaC25H22ClF3O9
Molecular Weight558.89 g/mol
Exact Mass558.09
IUPAC Name2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC(=O)OCOC(=O)C(COC(C)=O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3O9/c1-14(30)36-12-24(22(33)34,23(35)38-13-37-15(2)31)20(16-5-9-19(26)10-6-16)11-21(32)17-3-7-18(8-4-17)25(27,28)29/h3-10,20H,11-13H2,1-2H3,(H,33,34)
InChIKeyKIEFKTKJVJBZEF-UHFFFAOYSA-N
XLogP4.41
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-Chlorophenyl)-3-oxo-1-phenylpropyl]malonic acid
CID 66759828
2-[1-(4-Chlorophenyl)-3-(4-ethylphenyl)-3-oxopropyl]propanedioic acid
CID 66759466
Bis(acetyloxymethyl) 2-[3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioate
CID 66759479
2-[1-(4-Chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
CID 66759562
2-[1-(2-Chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
CID 71451819
3-(4-Chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 66759338
Diethyl 2-[3-(4-chlorophenyl)-3-oxo-1-phenyl-propyl]malonate
CID 66759220
[(1r)-3-(4-Chlorophenyl)-3-Oxo-1-Phenylpropyl]propanedioic Acid
CID 60196220
Propanedioic acid,[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-,diethyl ester
CID 11373047
Dimethyl [1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
CID 4920890
Ethyl 3-(4-chlorophenyl)-3-oxo-2-[4-(trifluoromethyl)benzyl]propionate
CID 22261646
Ethyl 3-(3-chlorophenyl)-2-[4-(1,1-difluoro-2,2-dimethylpropyl)benzyl]-3-oxopropionate
CID 22262034

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 66760085) is 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is CC(=O)OCOC(=O)C(COC(C)=O)(C(=O)O)C(CC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is KIEFKTKJVJBZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3O9/c1-14(30)36-12-24(22(33)34,23(35)38-13-37-15(2)31)20(16-5-9-19(26)10-6-16)11-21(32)17-3-7-18(8-4-17)25(27,28)29/h3-10,20H,11-13H2,1-2H3,(H,33,34).
What are the key properties of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 558.89 g/mol, XLogP of 4.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-3-(4-chlorophenyl)-5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 66760085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).