3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H24ClN3O6 — CID 42903261

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2CC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2=O)cc1Cl
InChIInChI=1S/C23H24ClN3O6/c1-31-19-12-20(32-2)18(11-15(19)24)27-13-14(10-21(27)28)22(29)33-9-5-8-26-17-7-4-3-6-16(17)25-23(26)30/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,25,30)
InChIKeyRGNMKXDEEQNKCV-UHFFFAOYSA-N
MW473.91 g/mol
LogP2.99
Rot. Bonds8

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 42903261) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID42903261
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2CC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2=O)cc1Cl
InChIInChI=1S/C23H24ClN3O6/c1-31-19-12-20(32-2)18(11-15(19)24)27-13-14(10-21(27)28)22(29)33-9-5-8-26-17-7-4-3-6-16(17)25-23(26)30/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,25,30)
InChIKeyRGNMKXDEEQNKCV-UHFFFAOYSA-N
XLogP2.99
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578286
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634684
(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43050899
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
(3R)-N-(1H-benzimidazol-2-ylmethyl)-1-(5-chloro-2,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 36516204
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methoxy-4-methylsulfanylbenzoate
CID 9114936
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxamide
CID 42904814

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 42903261) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(OC)c(N2CC(C(=O)OCCCn3c(=O)[nH]c4ccccc43)CC2=O)cc1Cl.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RGNMKXDEEQNKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-31-19-12-20(32-2)18(11-15(19)24)27-13-14(10-21(27)28)22(29)33-9-5-8-26-17-7-4-3-6-16(17)25-23(26)30/h3-4,6-7,11-12,14H,5,8-10,13H2,1-2H3,(H,25,30).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 473.91 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42903261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).