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

C25H20ClN3O2 — CID 15654664

IUPACethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(CCl)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C25H20ClN3O2/c1-2-31-25(30)21-8-5-9-22-24(21)29(23(14-26)28-22)16-17-10-12-18(13-11-17)20-7-4-3-6-19(20)15-27/h3-13H,2,14,16H2,1H3
InChIKeyKETZMIYKSHFWQB-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.54
Rot. Bonds6

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

ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 15654664) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID15654664
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Nameethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(CCl)n(Cc3ccc(-c4ccccc4C#N)cc3)c12
InChIInChI=1S/C25H20ClN3O2/c1-2-31-25(30)21-8-5-9-22-24(21)29(23(14-26)28-22)16-17-10-12-18(13-11-17)20-7-4-3-6-19(20)15-27/h3-13H,2,14,16H2,1H3
InChIKeyKETZMIYKSHFWQB-UHFFFAOYSA-N
XLogP5.54
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
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
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
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
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
dipotassium;bis(3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate);trihydrate
CID 71711663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate (CID 15654664) is ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(CCl)n(Cc3ccc(-c4ccccc4C#N)cc3)c12.
What is the InChIKey of ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is KETZMIYKSHFWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-2-31-25(30)21-8-5-9-22-24(21)29(23(14-26)28-22)16-17-10-12-18(13-11-17)20-7-4-3-6-19(20)15-27/h3-13H,2,14,16H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 15654664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).