[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C25H18ClFN2O6 — CID 42967095

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4F)cc3C2=O)cc1
InChIInChI=1S/C25H18ClFN2O6/c1-2-34-17-7-5-16(6-8-17)29-23(31)18-9-3-14(11-19(18)24(29)32)25(33)35-13-22(30)28-21-10-4-15(26)12-20(21)27/h3-12H,2,13H2,1H3,(H,28,30)
InChIKeyIOIPHXITAZUTAV-UHFFFAOYSA-N
MW496.88 g/mol
LogP4.47
Rot. Bonds7

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42967095) has the molecular formula C25H18ClFN2O6 and a molecular weight of 496.88 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42967095
Molecular FormulaC25H18ClFN2O6
Molecular Weight496.88 g/mol
Exact Mass496.08
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4F)cc3C2=O)cc1
InChIInChI=1S/C25H18ClFN2O6/c1-2-34-17-7-5-16(6-8-17)29-23(31)18-9-3-14(11-19(18)24(29)32)25(33)35-13-22(30)28-21-10-4-15(26)12-20(21)27/h3-12H,2,13H2,1H3,(H,28,30)
InChIKeyIOIPHXITAZUTAV-UHFFFAOYSA-N
XLogP4.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42980279
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16592674
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646
N-(3-acetamido-4-fluorophenyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55532881
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42967095) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4F)cc3C2=O)cc1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IOIPHXITAZUTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O6/c1-2-34-17-7-5-16(6-8-17)29-23(31)18-9-3-14(11-19(18)24(29)32)25(33)35-13-22(30)28-21-10-4-15(26)12-20(21)27/h3-12H,2,13H2,1H3,(H,28,30).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 496.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42967095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).