[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25ClN2O6 — CID 55558286

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)CC2=O)c1
InChIInChI=1S/C23H25ClN2O6/c1-13-8-19(20(31-4)11-18(13)24)25-22(28)14(2)32-23(29)15-9-21(27)26(12-15)16-6-5-7-17(10-16)30-3/h5-8,10-11,14-15H,9,12H2,1-4H3,(H,25,28)
InChIKeyUHISRFHHZVAMCO-UHFFFAOYSA-N
MW460.91 g/mol
LogP3.59
Rot. Bonds7

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55558286) has the molecular formula C23H25ClN2O6 and a molecular weight of 460.91 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55558286
Molecular FormulaC23H25ClN2O6
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)CC2=O)c1
InChIInChI=1S/C23H25ClN2O6/c1-13-8-19(20(31-4)11-18(13)24)25-22(28)14(2)32-23(29)15-9-21(27)26(12-15)16-6-5-7-17(10-16)30-3/h5-8,10-11,14-15H,9,12H2,1-4H3,(H,25,28)
InChIKeyUHISRFHHZVAMCO-UHFFFAOYSA-N
XLogP3.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824465
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824466
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411511
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55883534
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186284
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
CID 42960158
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55558286) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2CC(C(=O)OC(C)C(=O)Nc3cc(C)c(Cl)cc3OC)CC2=O)c1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UHISRFHHZVAMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O6/c1-13-8-19(20(31-4)11-18(13)24)25-22(28)14(2)32-23(29)15-9-21(27)26(12-15)16-6-5-7-17(10-16)30-3/h5-8,10-11,14-15H,9,12H2,1-4H3,(H,25,28).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 460.91 g/mol, XLogP of 3.59, 7 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] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55558286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).