About 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one
8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one (PubChem CID 46873264) has the molecular formula C37H27N3O4
and a molecular weight of 577.64 g/mol. Its IUPAC name is 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one.
Molecular Properties
| Compound Name | 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one |
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| PubChem CID | 46873264 |
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| Molecular Formula | C37H27N3O4 |
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| Molecular Weight | 577.64 g/mol |
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| Exact Mass | 577.20 |
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| IUPAC Name | 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one |
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| SMILES | COc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nc(-c3cc4cccc(OC)c4oc3=O)c2)cc1 |
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| InChI | InChI=1S/C37H27N3O4/c1-42-29-18-16-25(17-19-29)35-31(23-40(39-35)28-13-7-4-8-14-28)27-21-32(24-10-5-3-6-11-24)38-33(22-27)30-20-26-12-9-15-34(43-2)36(26)44-37(30)41/h3-23H,1-2H3 |
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| InChIKey | WDWKEGSSHDDKBW-UHFFFAOYSA-N |
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| XLogP | 8.06 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.64 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one (CID 46873264) is 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccccc3)nc(-c3cc4cccc(OC)c4oc3=O)c2)cc1.
What is the InChIKey of 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one?
The InChIKey is WDWKEGSSHDDKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O4/c1-42-29-18-16-25(17-19-29)35-31(23-40(39-35)28-13-7-4-8-14-28)27-21-32(24-10-5-3-6-11-24)38-33(22-27)30-20-26-12-9-15-34(43-2)36(26)44-37(30)41/h3-23H,1-2H3.
What are the key properties of 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one?
8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one has a molecular weight of 577.64 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-phenyl-2-pyridinyl]chromen-2-one is sourced from PubChem (CID 46873264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).