[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate

C26H16F3NO7 — CID 126184103

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C26H16F3NO7/c1-14(31)37-19-8-5-15(6-9-19)22(32)13-36-25(35)16-7-10-20-21(11-16)24(34)30(23(20)33)18-4-2-3-17(12-18)26(27,28)29/h2-12H,13H2,1H3
InChIKeyJFQUJPZXSZSNAX-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.47
Rot. Bonds6

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate (PubChem CID 126184103) has the molecular formula C26H16F3NO7 and a molecular weight of 511.41 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
PubChem CID126184103
Molecular FormulaC26H16F3NO7
Molecular Weight511.41 g/mol
Exact Mass511.09
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C26H16F3NO7/c1-14(31)37-19-8-5-15(6-9-19)22(32)13-36-25(35)16-7-10-20-21(11-16)24(34)30(23(20)33)18-4-2-3-17(12-18)26(27,28)29/h2-12H,13H2,1H3
InChIKeyJFQUJPZXSZSNAX-UHFFFAOYSA-N
XLogP4.47
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126186693
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216669
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[2-(3-aminophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23987018
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 126187138
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126182016
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate (CID 126184103) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate is CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The InChIKey is JFQUJPZXSZSNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3NO7/c1-14(31)37-19-8-5-15(6-9-19)22(32)13-36-25(35)16-7-10-20-21(11-16)24(34)30(23(20)33)18-4-2-3-17(12-18)26(27,28)29/h2-12H,13H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate has a molecular weight of 511.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate is sourced from PubChem (CID 126184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).