2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

C174H124N18O21 — CID 158181634

About 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid

2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 158181634) has the molecular formula C174H124N18O21 and a molecular weight of 2803.01 g/mol. Its IUPAC name is 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 158181634
• Molecular Formula: C174H124N18O21
• Molecular Weight: 2803.01 g/mol
• Exact Mass: 2800.92
• IUPAC Name: 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid
• SMILES: Cc1ccc(C)n1-c1ccc(C2=Nc3cccc(C(=O)O)c3C2)cc1.N#Cc1ccc(Oc2ccc(-c3ccc(-c4nc5c(C(=O)O)cccc5[nH]4)cc3)cc2)cc1.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5ccccn5)cc4)cc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)nc12.O=Cc1ccc(-c2ccc(-c3nc4c(C(=O)O)cccc4[nH]3)cc2)cc1.O=Cc1ccc(Oc2ccc(-c3ccc(-c4nc5c(C(=O)O)cccc5[nH]4)cc3)cc2)cc1
• InChI: InChI=1S/C27H17N3O3.C27H18N2O4.3C26H19N3O3.C21H14N2O3.C21H18N2O2/c28-16-17-4-12-21(13-5-17)33-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26-29-24-3-1-2-23(27(31)32)25(24)30-26;30-16-17-4-12-21(13-5-17)33-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26-28-24-3-1-2-23(27(31)32)25(24)29-26;30-26(31)22-4-1-5-23-24(22)29-25(28-23)20-8-6-18(7-9-20)19-10-12-21(13-11-19)32-16-17-3-2-14-27-15-17;30-26(31)22-5-3-6-23-24(22)29-25(28-23)19-9-7-17(8-10-19)18-11-13-21(14-12-18)32-16-20-4-1-2-15-27-20;30-26(31)22-2-1-3-23-24(22)29-25(28-23)20-6-4-18(5-7-20)19-8-10-21(11-9-19)32-16-17-12-14-27-15-13-17;24-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-22-18-3-1-2-17(21(25)26)19(18)23-20;1-13-6-7-14(2)23(13)16-10-8-15(9-11-16)20-12-18-17(21(24)25)4-3-5-19(18)22-20/h1-15H,(H,29,30)(H,31,32);1-16H,(H,28,29)(H,31,32);3*1-15H,16H2,(H,28,29)(H,30,31);1-12H,(H,22,23)(H,25,26);3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: FYQWYNTVLZXXOM-UHFFFAOYSA-N
• XLogP: 38.04
• TPSA: 593.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2803.01
LogP ≤ 5	38.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid (CID 158181634) is 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is Cc1ccc(C)n1-c1ccc(C2=Nc3cccc(C(=O)O)c3C2)cc1.N#Cc1ccc(Oc2ccc(-c3ccc(-c4nc5c(C(=O)O)cccc5[nH]4)cc3)cc2)cc1.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5ccccn5)cc4)cc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)nc12.O=Cc1ccc(-c2ccc(-c3nc4c(C(=O)O)cccc4[nH]3)cc2)cc1.O=Cc1ccc(Oc2ccc(-c3ccc(-c4nc5c(C(=O)O)cccc5[nH]4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

The InChIKey is FYQWYNTVLZXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O3.C27H18N2O4.3C26H19N3O3.C21H14N2O3.C21H18N2O2/c28-16-17-4-12-21(13-5-17)33-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26-29-24-3-1-2-23(27(31)32)25(24)30-26;30-16-17-4-12-21(13-5-17)33-22-14-10-19(11-15-22)18-6-8-20(9-7-18)26-28-24-3-1-2-23(27(31)32)25(24)29-26;30-26(31)22-4-1-5-23-24(22)29-25(28-23)20-8-6-18(7-9-20)19-10-12-21(13-11-19)32-16-17-3-2-14-27-15-17;30-26(31)22-5-3-6-23-24(22)29-25(28-23)19-9-7-17(8-10-19)18-11-13-21(14-12-18)32-16-20-4-1-2-15-27-20;30-26(31)22-2-1-3-23-24(22)29-25(28-23)20-6-4-18(5-7-20)19-8-10-21(11-9-19)32-16-17-12-14-27-15-13-17;24-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-22-18-3-1-2-17(21(25)26)19(18)23-20;1-13-6-7-14(2)23(13)16-10-8-15(9-11-16)20-12-18-17(21(24)25)4-3-5-19(18)22-20/h1-15H,(H,29,30)(H,31,32);1-16H,(H,28,29)(H,31,32);3*1-15H,16H2,(H,28,29)(H,30,31);1-12H,(H,22,23)(H,25,26);3-11H,12H2,1-2H3,(H,24,25).

What are the key properties of 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid?

2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 2803.01 g/mol, XLogP of 38.04, 36 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-cyanophenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3H-indole-4-carboxylic acid;2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(4-formylphenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-3-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-[4-(pyridin-4-ylmethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 158181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).