About [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate
[4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate (PubChem CID 177434358) has the molecular formula C26H17Cl2N3O6
and a molecular weight of 538.34 g/mol. Its IUPAC name is [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate.
Molecular Properties
| Compound Name | [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate |
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| PubChem CID | 177434358 |
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| Molecular Formula | C26H17Cl2N3O6 |
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| Molecular Weight | 538.34 g/mol |
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| Exact Mass | 537.05 |
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| IUPAC Name | [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate |
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| SMILES | COc1cc(-c2cc(-c3cc4ccccc4oc3=O)nc(NC(=O)CCl)c2C#N)ccc1OC(=O)CCl |
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| InChI | InChI=1S/C26H17Cl2N3O6/c1-35-22-9-14(6-7-21(22)36-24(33)12-28)16-10-19(30-25(18(16)13-29)31-23(32)11-27)17-8-15-4-2-3-5-20(15)37-26(17)34/h2-10H,11-12H2,1H3,(H,30,31,32) |
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| InChIKey | SIKAIBZJQAUFTC-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 131.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.34 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate?
The IUPAC name of [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate (CID 177434358) is [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate.
What is the SMILES notation for [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate?
The canonical SMILES for [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate is COc1cc(-c2cc(-c3cc4ccccc4oc3=O)nc(NC(=O)CCl)c2C#N)ccc1OC(=O)CCl.
What is the InChIKey of [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate?
The InChIKey is SIKAIBZJQAUFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O6/c1-35-22-9-14(6-7-21(22)36-24(33)12-28)16-10-19(30-25(18(16)13-29)31-23(32)11-27)17-8-15-4-2-3-5-20(15)37-26(17)34/h2-10H,11-12H2,1H3,(H,30,31,32).
What are the key properties of [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate?
[4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate has a molecular weight of 538.34 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-chloroacetyl)amino]-3-cyano-6-(2-oxochromen-3-yl)-4-pyridinyl]-2-methoxyphenyl] 2-chloroacetate is sourced from PubChem (CID 177434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).