[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H17ClN2O5 — CID 7204692

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C20H17ClN2O5/c1-12-5-6-14(10-16(12)21)22-17(24)11-28-20(27)13-3-2-4-15(9-13)23-18(25)7-8-19(23)26/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)
InChIKeyHQCVGPNZMAFYFE-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.10
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204692) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204692
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl
InChIInChI=1S/C20H17ClN2O5/c1-12-5-6-14(10-16(12)21)22-17(24)11-28-20(27)13-3-2-4-15(9-13)23-18(25)7-8-19(23)26/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)
InChIKeyHQCVGPNZMAFYFE-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339449
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124716394
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808595
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
ethyl 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 55307126

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204692) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is HQCVGPNZMAFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-12-5-6-14(10-16(12)21)22-17(24)11-28-20(27)13-3-2-4-15(9-13)23-18(25)7-8-19(23)26/h2-6,9-10H,7-8,11H2,1H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 400.82 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).