ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

C48H54N6O8 — CID 139082940

IUPACethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O
InChIInChI=1S/2C24H27N3O4/c2*1-3-31-24(29)18-9-12-21-20(16-18)25-23(17-7-10-19(30-2)11-8-17)27(21)15-5-14-26-13-4-6-22(26)28/h2*7-12,16H,3-6,13-15H2,1-2H3
InChIKeyLTPJAFSUEXYKLE-UHFFFAOYSA-N
MW842.99 g/mol
LogP7.80
Rot. Bonds16

About ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (PubChem CID 139082940) has the molecular formula C48H54N6O8 and a molecular weight of 842.99 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
PubChem CID139082940
Molecular FormulaC48H54N6O8
Molecular Weight842.99 g/mol
Exact Mass842.40
IUPAC Nameethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O
InChIInChI=1S/2C24H27N3O4/c2*1-3-31-24(29)18-9-12-21-20(16-18)25-23(17-7-10-19(30-2)11-8-17)27(21)15-5-14-26-13-4-6-22(26)28/h2*7-12,16H,3-6,13-15H2,1-2H3
InChIKeyLTPJAFSUEXYKLE-UHFFFAOYSA-N
XLogP7.80
TPSA147.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (CID 139082940) is ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O.
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The InChIKey is LTPJAFSUEXYKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N3O4/c2*1-3-31-24(29)18-9-12-21-20(16-18)25-23(17-7-10-19(30-2)11-8-17)27(21)15-5-14-26-13-4-6-22(26)28/h2*7-12,16H,3-6,13-15H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate has a molecular weight of 842.99 g/mol, XLogP of 7.80, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 139082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).