About 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone
2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone (PubChem CID 71246124) has the molecular formula C39H33ClN2O4
and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone.
Molecular Properties
| Compound Name | 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone |
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| PubChem CID | 71246124 |
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| Molecular Formula | C39H33ClN2O4 |
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| Molecular Weight | 629.16 g/mol |
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| Exact Mass | 628.21 |
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| IUPAC Name | 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone |
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| SMILES | CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCC3)c(C(O)C(=O)c3ccccc3)c2)nc1 |
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| InChI | InChI=1S/C39H33ClN2O4/c1-42(30-17-15-29(40)16-18-30)31-19-21-34(41-25-31)35(43)27-14-20-32(33(24-27)37(45)36(44)26-10-4-2-5-11-26)38(46)39(22-8-9-23-39)28-12-6-3-7-13-28/h2-7,10-21,24-25,37,45H,8-9,22-23H2,1H3 |
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| InChIKey | IJPRJTTUQYDXKT-UHFFFAOYSA-N |
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| XLogP | 8.34 |
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| TPSA | 87.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.16 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone (CID 71246124) is 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C3(c4ccccc4)CCCC3)c(C(O)C(=O)c3ccccc3)c2)nc1.
What is the InChIKey of 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone?
The InChIKey is IJPRJTTUQYDXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClN2O4/c1-42(30-17-15-29(40)16-18-30)31-19-21-34(41-25-31)35(43)27-14-20-32(33(24-27)37(45)36(44)26-10-4-2-5-11-26)38(46)39(22-8-9-23-39)28-12-6-3-7-13-28/h2-7,10-21,24-25,37,45H,8-9,22-23H2,1H3.
What are the key properties of 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone?
2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone has a molecular weight of 629.16 g/mol, XLogP of 8.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-phenylcyclopentanecarbonyl)phenyl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 71246124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).