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

C25H21N3O3 — CID 22596778

IUPACethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C25H21N3O3/c1-3-31-24(29)21-9-6-10-22-23(21)28(25(27-22)30-2)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
InChIKeyDOTMTVGUCYAIGJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.81
Rot. Bonds6

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

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate (PubChem CID 22596778) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
PubChem CID22596778
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Nameethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C25H21N3O3/c1-3-31-24(29)21-9-6-10-22-23(21)28(25(27-22)30-2)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
InChIKeyDOTMTVGUCYAIGJ-UHFFFAOYSA-N
XLogP4.81
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
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
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate (CID 22596778) is ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4C#N)cc3)c12.
What is the InChIKey of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate?
The InChIKey is DOTMTVGUCYAIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-3-31-24(29)21-9-6-10-22-23(21)28(25(27-22)30-2)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3.
What are the key properties of ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate?
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 4.81, 6 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-methoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 22596778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).