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

C28H19N3O3 — CID 58073774

IUPAC2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H19N3O3/c1-17-14-23(28(32)33)26-24(15-17)30-27(31-26)20-8-6-18(7-9-20)19-10-12-22(13-11-19)34-25-5-3-2-4-21(25)16-29/h2-15H,1H3,(H,30,31)(H,32,33)
InChIKeyPXFZRTFUPCTKSZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.57
Rot. Bonds5

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

2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073774) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073774
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C#N)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H19N3O3/c1-17-14-23(28(32)33)26-24(15-17)30-27(31-26)20-8-6-18(7-9-20)19-10-12-22(13-11-19)34-25-5-3-2-4-21(25)16-29/h2-15H,1H3,(H,30,31)(H,32,33)
InChIKeyPXFZRTFUPCTKSZ-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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Related Compounds

2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450117
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 135559116
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559122
US11028054, Example 25
CID 146525397
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(4-methoxyphenyl)phenyl]butanedioic acid
CID 135559129
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxyphenyl)phenyl]butanedioic acid
CID 447498
2-(8-methyl-2-oxo-2H-chromen-3-yl)-1H-benzimidazole-6-carboxylic acid
CID 22587966
4-{5-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2-furyl}benzoic acid
CID 5721447
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
3-[4-(5-Carbamoyl-1H-benzoimidazol-2-yl)-phenoxy]-benzoic acid
CID 10133911
2-(4'-tert-butylbiphenyl-3-yl)-9-hydroxy-3H-naphtho[1,2-d]imidazole-7-carboxylic acid
CID 10342985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073774) is 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C#N)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is PXFZRTFUPCTKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-17-14-23(28(32)33)26-24(15-17)30-27(31-26)20-8-6-18(7-9-20)19-10-12-22(13-11-19)34-25-5-3-2-4-21(25)16-29/h2-15H,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[4-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-(2-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-(2-cyanophenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).