About 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide
5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide (PubChem CID 123344524) has the molecular formula C37H33Cl2N3O4
and a molecular weight of 654.59 g/mol. Its IUPAC name is 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide.
Molecular Properties
| Compound Name | 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide |
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| PubChem CID | 123344524 |
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| Molecular Formula | C37H33Cl2N3O4 |
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| Molecular Weight | 654.59 g/mol |
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| Exact Mass | 653.18 |
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| IUPAC Name | 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide |
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| SMILES | CC=C(C)CN(C(=O)c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1)c1ccc(-c2nc(Cl)ncc2OC)cc1 |
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| InChI | InChI=1S/C37H33Cl2N3O4/c1-4-25(2)22-42(29-17-15-28(16-18-29)35-34(44-3)21-40-37(39)41-35)36(43)30-19-31(38)33(46-24-27-13-9-6-10-14-27)20-32(30)45-23-26-11-7-5-8-12-26/h4-21H,22-24H2,1-3H3 |
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| InChIKey | BAFFOCHAHHYNSU-UHFFFAOYSA-N |
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| XLogP | 9.23 |
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| TPSA | 73.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 654.59 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide?
The IUPAC name of 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide (CID 123344524) is 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide?
The canonical SMILES for 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide is CC=C(C)CN(C(=O)c1cc(Cl)c(OCc2ccccc2)cc1OCc1ccccc1)c1ccc(-c2nc(Cl)ncc2OC)cc1.
What is the InChIKey of 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide?
The InChIKey is BAFFOCHAHHYNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O4/c1-4-25(2)22-42(29-17-15-28(16-18-29)35-34(44-3)21-40-37(39)41-35)36(43)30-19-31(38)33(46-24-27-13-9-6-10-14-27)20-32(30)45-23-26-11-7-5-8-12-26/h4-21H,22-24H2,1-3H3.
What are the key properties of 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide?
5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide has a molecular weight of 654.59 g/mol, XLogP of 9.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2-chloro-5-methoxypyrimidin-4-yl)phenyl]-N-(2-methylbut-2-enyl)-2,4-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 123344524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).