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

C28H19N3O3 — CID 58073755

IUPAC2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C#N)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H19N3O3/c1-17-14-24(28(32)33)26-25(15-17)30-27(31-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-29)3-11-22/h2-15H,1H3,(H,30,31)(H,32,33)
InChIKeyLNYRHOSJDVOHQY-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.57
Rot. Bonds5

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

2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073755) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073755
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C#N)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H19N3O3/c1-17-14-24(28(32)33)26-25(15-17)30-27(31-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-29)3-11-22/h2-15H,1H3,(H,30,31)(H,32,33)
InChIKeyLNYRHOSJDVOHQY-UHFFFAOYSA-N
XLogP6.57
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073755) is 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C#N)cc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LNYRHOSJDVOHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-17-14-24(28(32)33)26-25(15-17)30-27(31-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-29)3-11-22/h2-15H,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 445.48 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).