About 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (PubChem CID 142491710) has the molecular formula C33H21ClIN3O4
and a molecular weight of 685.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.
Molecular Properties
| Compound Name | 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide |
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| PubChem CID | 142491710 |
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| Molecular Formula | C33H21ClIN3O4 |
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| Molecular Weight | 685.91 g/mol |
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| Exact Mass | 685.03 |
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| IUPAC Name | 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide |
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| SMILES | Cc1cc(-c2ccc(C3C(C#N)=C(NC(=O)Cc4cccc(Cl)c4)Oc4c3c(=O)oc3ccccc43)cc2)cnc1I |
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| InChI | InChI=1S/C33H21ClIN3O4/c1-18-13-22(17-37-31(18)35)20-9-11-21(12-10-20)28-25(16-36)32(38-27(39)15-19-5-4-6-23(34)14-19)42-30-24-7-2-3-8-26(24)41-33(40)29(28)30/h2-14,17,28H,15H2,1H3,(H,38,39) |
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| InChIKey | MCCACWRNFXJYNZ-UHFFFAOYSA-N |
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| XLogP | 7.04 |
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| TPSA | 105.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 685.91 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (CID 142491710) is 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is Cc1cc(-c2ccc(C3C(C#N)=C(NC(=O)Cc4cccc(Cl)c4)Oc4c3c(=O)oc3ccccc43)cc2)cnc1I.
What is the InChIKey of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
The InChIKey is MCCACWRNFXJYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClIN3O4/c1-18-13-22(17-37-31(18)35)20-9-11-21(12-10-20)28-25(16-36)32(38-27(39)15-19-5-4-6-23(34)14-19)42-30-24-7-2-3-8-26(24)41-33(40)29(28)30/h2-14,17,28H,15H2,1H3,(H,38,39).
What are the key properties of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?
2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide has a molecular weight of 685.91 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is sourced from PubChem (CID 142491710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).