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

C22H21ClN2O6 — CID 55420479

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H21ClN2O6/c1-12-9-17(18(30-3)11-16(12)23)24-21(28)13(2)31-22(29)14-5-4-6-15(10-14)25-19(26)7-8-20(25)27/h4-6,9-11,13H,7-8H2,1-3H3,(H,24,28)
InChIKeyCEJUXNLXBOPKMC-UHFFFAOYSA-N
MW444.87 g/mol
LogP3.49
Rot. Bonds6

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

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55420479) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55420479
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C22H21ClN2O6/c1-12-9-17(18(30-3)11-16(12)23)24-21(28)13(2)31-22(29)14-5-4-6-15(10-14)25-19(26)7-8-20(25)27/h4-6,9-11,13H,7-8H2,1-3H3,(H,24,28)
InChIKeyCEJUXNLXBOPKMC-UHFFFAOYSA-N
XLogP3.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.49
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

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732257
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 43014701
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 46649016
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55558286
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33062307
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
N-(2-chloro-4,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18139940
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-amino-1,3-benzothiazole-6-carboxylate
CID 24588035

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55420479) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is CEJUXNLXBOPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-12-9-17(18(30-3)11-16(12)23)24-21(28)13(2)31-22(29)14-5-4-6-15(10-14)25-19(26)7-8-20(25)27/h4-6,9-11,13H,7-8H2,1-3H3,(H,24,28).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 444.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55420479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).