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

C25H23F3O9 — CID 66759480

IUPAC2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-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)c1ccccc1
InChIInChI=1S/C25H23F3O9/c1-15(29)35-13-24(22(32)33,23(34)37-14-36-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20H,12-14H2,1-2H3,(H,32,33)
InChIKeyPDZCTJHRKTZNKQ-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.76
Rot. Bonds11

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

2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 66759480) has the molecular formula C25H23F3O9 and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID66759480
Molecular FormulaC25H23F3O9
Molecular Weight524.44 g/mol
Exact Mass524.13
IUPAC Name2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-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)c1ccccc1
InChIInChI=1S/C25H23F3O9/c1-15(29)35-13-24(22(32)33,23(34)37-14-36-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20H,12-14H2,1-2H3,(H,32,33)
InChIKeyPDZCTJHRKTZNKQ-UHFFFAOYSA-N
XLogP3.76
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.76
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)-1-methoxy-2-methoxycarbonyl-1,5-dioxo-5-[4-(trifluoromethyl)phenyl]pentan-2-yl]-2-[1-(4-chlorophenyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
CID 90963569
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
2-[1-ethoxy-2-ethoxycarbonyl-5-(4-ethylphenyl)-1,5-dioxo-3-phenylpentan-2-yl]-2-[3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 91387024
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
4-hydroxy-1,3,4,4-tetraphenylbutan-1-one
CID 91703942
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55546186
CID 175394574
CID 175394574
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one
CID 162609018
[3,3-dimethyl-1-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]butan-2-yl] carbamate
CID 175573254

Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid (CID 66759480) is 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-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)c1ccccc1.
What is the InChIKey of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is PDZCTJHRKTZNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O9/c1-15(29)35-13-24(22(32)33,23(34)37-14-36-16(2)30)20(17-6-4-3-5-7-17)12-21(31)18-8-10-19(11-9-18)25(26,27)28/h3-11,20H,12-14H2,1-2H3,(H,32,33).
What are the key properties of 2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid?
2-(acetyloxymethoxycarbonyl)-2-(acetyloxymethyl)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 524.44 g/mol, XLogP of 3.76, 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)-5-oxo-3-phenyl-5-[4-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 66759480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).