2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid

C26H23N3O2 — CID 67572783

IUPAC2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cccc(C#N)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C26H23N3O2/c1-3-4-12-24-28-23-11-7-8-18(16-27)25(23)29(24)19-13-14-20(17(2)15-19)21-9-5-6-10-22(21)26(30)31/h5-11,13-15H,3-4,12H2,1-2H3,(H,30,31)
InChIKeyOPIOEBYFKLWISC-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.91
Rot. Bonds6

About 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid

2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid (PubChem CID 67572783) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
PubChem CID67572783
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cccc(C#N)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C26H23N3O2/c1-3-4-12-24-28-23-11-7-8-18(16-27)25(23)29(24)19-13-14-20(17(2)15-19)21-9-5-6-10-22(21)26(30)31/h5-11,13-15H,3-4,12H2,1-2H3,(H,30,31)
InChIKeyOPIOEBYFKLWISC-UHFFFAOYSA-N
XLogP5.91
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid (CID 67572783) is 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid is CCCCc1nc2cccc(C#N)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
The InChIKey is OPIOEBYFKLWISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-3-4-12-24-28-23-11-7-8-18(16-27)25(23)29(24)19-13-14-20(17(2)15-19)21-9-5-6-10-22(21)26(30)31/h5-11,13-15H,3-4,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid?
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid has a molecular weight of 409.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67572783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).