methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C21H21ClN2O6 — CID 42949120

IUPACmethyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H21ClN2O6/c1-28-17-7-5-14(10-18(17)29-2)24-11-13(9-19(24)25)20(26)23-16-8-12(21(27)30-3)4-6-15(16)22/h4-8,10,13H,9,11H2,1-3H3,(H,23,26)
InChIKeyRDPMDARJEFJLQR-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.14
Rot. Bonds6

About methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 42949120) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID42949120
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Namemethyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C21H21ClN2O6/c1-28-17-7-5-14(10-18(17)29-2)24-11-13(9-19(24)25)20(26)23-16-8-12(21(27)30-3)4-6-15(16)22/h4-8,10,13H,9,11H2,1-3H3,(H,23,26)
InChIKeyRDPMDARJEFJLQR-UHFFFAOYSA-N
XLogP3.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
methyl 4-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189484
methyl 3-[2-[3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]ethynyl]benzoate
CID 46569344
methyl 3-[[5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbonyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 55579814
dimethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 6493190
1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632
methyl 3-[4-[(2,5-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189351
1-(3,4-dimethoxyphenyl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134060422
N-(5-chloro-2,4-dimethoxyphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46581359
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-phenoxyphenyl)pyrrolidine-3-carboxamide
CID 46569487
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55883534
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 42949120) is methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(c3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is RDPMDARJEFJLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-28-17-7-5-14(10-18(17)29-2)24-11-13(9-19(24)25)20(26)23-16-8-12(21(27)30-3)4-6-15(16)22/h4-8,10,13H,9,11H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 432.86 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 42949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).