ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate

C25H21N3O2 — CID 19792126

IUPACethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(C)n(Cc3ccc(-c4ccccc4)c(C#N)c3)c12
InChIInChI=1S/C25H21N3O2/c1-3-30-25(29)22-10-7-11-23-24(22)28(17(2)27-23)16-18-12-13-21(20(14-18)15-26)19-8-5-4-6-9-19/h4-14H,3,16H2,1-2H3
InChIKeyUMCHPDJIXVZVPH-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.11
Rot. Bonds5

About ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate

ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate (PubChem CID 19792126) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
PubChem CID19792126
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Nameethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2nc(C)n(Cc3ccc(-c4ccccc4)c(C#N)c3)c12
InChIInChI=1S/C25H21N3O2/c1-3-30-25(29)22-10-7-11-23-24(22)28(17(2)27-23)16-18-12-13-21(20(14-18)15-26)19-8-5-4-6-9-19/h4-14H,3,16H2,1-2H3
InChIKeyUMCHPDJIXVZVPH-UHFFFAOYSA-N
XLogP5.11
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
CID 145411062
ethyl 5-butyl-1-[(3-cyano-4-phenylphenyl)methyl]pyrazole-3-carboxylate
CID 19799548
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
ethyl 2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654719
methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
CID 139619620
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
CID 90027762
5-[[1-[(3-acetylphenyl)methyl]-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
CID 175265349
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate (CID 19792126) is ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate is CCOC(=O)c1cccc2nc(C)n(Cc3ccc(-c4ccccc4)c(C#N)c3)c12.
What is the InChIKey of ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate?
The InChIKey is UMCHPDJIXVZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-3-30-25(29)22-10-7-11-23-24(22)28(17(2)27-23)16-18-12-13-21(20(14-18)15-26)19-8-5-4-6-9-19/h4-14H,3,16H2,1-2H3.
What are the key properties of ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate?
ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyano-4-phenylphenyl)methyl]-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 19792126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).