2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
C83H63Cl3N12O10 — CID 157318148
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
SMILESCOc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.COc1ccc(Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1.Cc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.O=C(O)c1ccnc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H16ClN3O3.C21H16ClN3O2.C21H17N3O3.C20H14ClN3O2/c1-28-19-11-15(22)7-6-14(19)12-25-18-5-3-2-4-16(18)24-20(25)17-10-13(21(26)27)8-9-23-17;1-13-10-16(22)7-6-15(13)12-25-19-5-3-2-4-17(19)24-20(25)18-11-14(21(26)27)8-9-23-18;1-27-16-8-6-14(7-9-16)13-24-19-5-3-2-4-17(19)23-20(24)18-12-15(21(25)26)10-11-22-18;21-15-7-5-13(6-8-15)12-24-18-4-2-1-3-16(18)23-19(24)17-11-14(20(25)26)9-10-22-17/h2-11H,12H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,26,27);2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,25,26)
InChIKeyBDVSLISAYRTJRZ-UHFFFAOYSA-N
MW1494.85 g/mol
LogP17.67
Rot. Bonds18
About 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid
2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (PubChem CID 157318148) has the molecular formula C83H63Cl3N12O10 and a molecular weight of 1494.85 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 157318148 |
| Molecular Formula | C83H63Cl3N12O10 |
| Molecular Weight | 1494.85 g/mol |
| Exact Mass | 1492.39 |
| IUPAC Name | 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid |
| SMILES | COc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.COc1ccc(Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1.Cc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.O=C(O)c1ccnc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1 |
| InChI | InChI=1S/C21H16ClN3O3.C21H16ClN3O2.C21H17N3O3.C20H14ClN3O2/c1-28-19-11-15(22)7-6-14(19)12-25-18-5-3-2-4-16(18)24-20(25)17-10-13(21(26)27)8-9-23-17;1-13-10-16(22)7-6-15(13)12-25-19-5-3-2-4-17(19)24-20(25)18-11-14(21(26)27)8-9-23-18;1-27-16-8-6-14(7-9-16)13-24-19-5-3-2-4-17(19)23-20(24)18-12-15(21(25)26)10-11-22-18;21-15-7-5-13(6-8-15)12-24-18-4-2-1-3-16(18)23-19(24)17-11-14(20(25)26)9-10-22-17/h2-11H,12H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,26,27);2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,25,26) |
| InChIKey | BDVSLISAYRTJRZ-UHFFFAOYSA-N |
| XLogP | 17.67 |
| TPSA | 290.50 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1494.85 |
| LogP ≤ 5 | 17.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid (CID 157318148) is 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is COc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.COc1ccc(Cn2c(-c3cc(C(=O)O)ccn3)nc3ccccc32)cc1.Cc1cc(Cl)ccc1Cn1c(-c2cc(C(=O)O)ccn2)nc2ccccc21.O=C(O)c1ccnc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
The InChIKey is BDVSLISAYRTJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3.C21H16ClN3O2.C21H17N3O3.C20H14ClN3O2/c1-28-19-11-15(22)7-6-14(19)12-25-18-5-3-2-4-16(18)24-20(25)17-10-13(21(26)27)8-9-23-17;1-13-10-16(22)7-6-15(13)12-25-19-5-3-2-4-17(19)24-20(25)18-11-14(21(26)27)8-9-23-18;1-27-16-8-6-14(7-9-16)13-24-19-5-3-2-4-17(19)23-20(24)18-12-15(21(25)26)10-11-22-18;21-15-7-5-13(6-8-15)12-24-18-4-2-1-3-16(18)23-19(24)17-11-14(20(25)26)9-10-22-17/h2-11H,12H2,1H3,(H,26,27);2-11H,12H2,1H3,(H,26,27);2-12H,13H2,1H3,(H,25,26);1-11H,12H2,(H,25,26).
What are the key properties of 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid?
2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid has a molecular weight of 1494.85 g/mol, XLogP of 17.67, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chloro-2-methylphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157318148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157318148 — identifiers, structure, computed properties (public domain)
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