[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C23H13F3N2O5 — CID 16500646

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H13F3N2O5/c24-16-9-10-17(20(26)19(16)25)27-18(29)11-33-23(32)12-5-7-13(8-6-12)28-21(30)14-3-1-2-4-15(14)22(28)31/h1-10H,11H2,(H,27,29)
InChIKeyRZYQRWSFOFBASL-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.70
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 16500646) has the molecular formula C23H13F3N2O5 and a molecular weight of 454.36 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID16500646
Molecular FormulaC23H13F3N2O5
Molecular Weight454.36 g/mol
Exact Mass454.08
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H13F3N2O5/c24-16-9-10-17(20(26)19(16)25)27-18(29)11-33-23(32)12-5-7-13(8-6-12)28-21(30)14-3-1-2-4-15(14)22(28)31/h1-10H,11H2,(H,27,29)
InChIKeyRZYQRWSFOFBASL-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 34512063
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391
(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804579
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42980279
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165548
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 16500646) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is RZYQRWSFOFBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O5/c24-16-9-10-17(20(26)19(16)25)27-18(29)11-33-23(32)12-5-7-13(8-6-12)28-21(30)14-3-1-2-4-15(14)22(28)31/h1-10H,11H2,(H,27,29).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 454.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 16500646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).