7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid

C25H19N3O2 — CID 67563368

IUPAC7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cc2ccc(C(=O)O)c3[nH]c(C4CC4)nc23)cc1
InChIInChI=1S/C25H19N3O2/c26-14-19-3-1-2-4-20(19)16-7-5-15(6-8-16)13-18-11-12-21(25(29)30)23-22(18)27-24(28-23)17-9-10-17/h1-8,11-12,17H,9-10,13H2,(H,27,28)(H,29,30)
InChIKeyQJHROIAMPKYOAR-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.27
Rot. Bonds5

About 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid

7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid (PubChem CID 67563368) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid
PubChem CID67563368
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(Cc2ccc(C(=O)O)c3[nH]c(C4CC4)nc23)cc1
InChIInChI=1S/C25H19N3O2/c26-14-19-3-1-2-4-20(19)16-7-5-15(6-8-16)13-18-11-12-21(25(29)30)23-22(18)27-24(28-23)17-9-10-17/h1-8,11-12,17H,9-10,13H2,(H,27,28)(H,29,30)
InChIKeyQJHROIAMPKYOAR-UHFFFAOYSA-N
XLogP5.27
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid (CID 67563368) is 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid is N#Cc1ccccc1-c1ccc(Cc2ccc(C(=O)O)c3[nH]c(C4CC4)nc23)cc1.
What is the InChIKey of 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid?
The InChIKey is QJHROIAMPKYOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c26-14-19-3-1-2-4-20(19)16-7-5-15(6-8-16)13-18-11-12-21(25(29)30)23-22(18)27-24(28-23)17-9-10-17/h1-8,11-12,17H,9-10,13H2,(H,27,28)(H,29,30).
What are the key properties of 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid?
7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid has a molecular weight of 393.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-cyclopropyl-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67563368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).