About 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid
3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid (PubChem CID 118859634) has the molecular formula C30H24ClN5O3
and a molecular weight of 538.01 g/mol. Its IUPAC name is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid |
|---|
| PubChem CID | 118859634 |
|---|
| Molecular Formula | C30H24ClN5O3 |
|---|
| Molecular Weight | 538.01 g/mol |
|---|
| Exact Mass | 537.16 |
|---|
| IUPAC Name | 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid |
|---|
| SMILES | O=C(O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1 |
|---|
| InChI | InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38) |
|---|
| InChIKey | MUXIQACANPTWNF-UHFFFAOYSA-N |
|---|
| XLogP | 5.91 |
|---|
| TPSA | 107.84 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.01 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid (CID 118859634) is 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.
What is the InChIKey of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid?
The InChIKey is MUXIQACANPTWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38).
What are the key properties of 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid?
3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid has a molecular weight of 538.01 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]phenyl]benzoic acid is sourced from PubChem (CID 118859634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).