2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C29H21N3O2 — CID 58073937

IUPAC2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Cc5ccccc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H21N3O2/c1-18-14-25(29(33)34)27-26(15-18)31-28(32-27)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-23-4-2-3-5-24(23)17-30/h2-15H,16H2,1H3,(H,31,32)(H,33,34)
InChIKeySNDCUZXTSXVSGN-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.37
Rot. Bonds5

About 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073937) has the molecular formula C29H21N3O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073937
Molecular FormulaC29H21N3O2
Molecular Weight443.51 g/mol
Exact Mass443.16
IUPAC Name2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Cc5ccccc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C29H21N3O2/c1-18-14-25(29(33)34)27-26(15-18)31-28(32-27)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-23-4-2-3-5-24(23)17-30/h2-15H,16H2,1H3,(H,31,32)(H,33,34)
InChIKeySNDCUZXTSXVSGN-UHFFFAOYSA-N
XLogP6.37
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073937) is 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Cc5ccccc5C#N)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is SNDCUZXTSXVSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2/c1-18-14-25(29(33)34)27-26(15-18)31-28(32-27)22-12-10-21(11-13-22)20-8-6-19(7-9-20)16-23-4-2-3-5-24(23)17-30/h2-15H,16H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-cyanophenyl)methyl]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).