[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

C22H18ClFN2O6 — CID 55322712

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H18ClFN2O6/c23-13-4-6-17(24)18(9-13)25-19(27)11-32-22(30)12-3-5-15-16(8-12)21(29)26(20(15)28)10-14-2-1-7-31-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,27)
InChIKeyMSJPOUFMOODFJU-UHFFFAOYSA-N
MW460.85 g/mol
LogP3.05
Rot. Bonds6

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (PubChem CID 55322712) has the molecular formula C22H18ClFN2O6 and a molecular weight of 460.85 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
PubChem CID55322712
Molecular FormulaC22H18ClFN2O6
Molecular Weight460.85 g/mol
Exact Mass460.08
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C22H18ClFN2O6/c23-13-4-6-17(24)18(9-13)25-19(27)11-32-22(30)12-3-5-15-16(8-12)21(29)26(20(15)28)10-14-2-1-7-31-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,27)
InChIKeyMSJPOUFMOODFJU-UHFFFAOYSA-N
XLogP3.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 1410740
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156
[2-(4-hydroxyanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46648216
[2-(4-bromoanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 31654269
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793243
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55531666
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 27920828
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate (CID 55322712) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
The InChIKey is MSJPOUFMOODFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O6/c23-13-4-6-17(24)18(9-13)25-19(27)11-32-22(30)12-3-5-15-16(8-12)21(29)26(20(15)28)10-14-2-1-7-31-14/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,27).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate has a molecular weight of 460.85 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 55322712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).