ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate

C26H23N3O3 — CID 67792921

IUPACethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(COC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C26H23N3O3/c1-3-32-26(30)22-9-6-10-23-25(22)29(24(28-23)17-31-2)16-18-11-13-19(14-12-18)21-8-5-4-7-20(21)15-27/h4-14H,3,16-17H2,1-2H3
InChIKeyGCKJZXSLOPONJB-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.95
Rot. Bonds7

About ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate (PubChem CID 67792921) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
PubChem CID67792921
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Nameethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(COC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C26H23N3O3/c1-3-32-26(30)22-9-6-10-23-25(22)29(24(28-23)17-31-2)16-18-11-13-19(14-12-18)21-8-5-4-7-20(21)15-27/h4-14H,3,16-17H2,1-2H3
InChIKeyGCKJZXSLOPONJB-UHFFFAOYSA-N
XLogP4.95
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
CID 145411062
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
CID 19792126
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate (CID 67792921) is ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(COC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12.
What is the InChIKey of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate?
The InChIKey is GCKJZXSLOPONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-32-26(30)22-9-6-10-23-25(22)29(24(28-23)17-31-2)16-18-11-13-19(14-12-18)21-8-5-4-7-20(21)15-27/h4-14H,3,16-17H2,1-2H3.
What are the key properties of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate?
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 67792921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).