About 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 123161033) has the molecular formula C31H26ClN7O3
and a molecular weight of 580.05 g/mol. Its IUPAC name is 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid |
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| PubChem CID | 123161033 |
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| Molecular Formula | C31H26ClN7O3 |
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| Molecular Weight | 580.05 g/mol |
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| Exact Mass | 579.18 |
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| IUPAC Name | 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid |
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| SMILES | O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1 |
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| InChI | InChI=1S/C31H26ClN7O3/c32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35)(H,41,42) |
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| InChIKey | WIOGRRGPBBOPPE-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.05 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (CID 123161033) is 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.
What is the InChIKey of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is WIOGRRGPBBOPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN7O3/c32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35)(H,41,42).
What are the key properties of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 580.05 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 123161033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).