About [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate
[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate (PubChem CID 153429303) has the molecular formula C31H29N3O6
and a molecular weight of 539.59 g/mol. Its IUPAC name is [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate.
Molecular Properties
| Compound Name | [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate |
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| PubChem CID | 153429303 |
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| Molecular Formula | C31H29N3O6 |
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| Molecular Weight | 539.59 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate |
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| SMILES | C=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C=C)cc4oc3=O)cc2)cc1 |
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| InChI | InChI=1S/C31H29N3O6/c1-3-29(35)39-20-33-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32-33H,1-2,5-6,19-20H2,(H,34,36) |
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| InChIKey | OMNLRDCECKDGSN-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 118.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.59 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?
The IUPAC name of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate (CID 153429303) is [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate.
What is the SMILES notation for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?
The canonical SMILES for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate is C=COCNc1ccc(CCc2ccc(NC(=O)c3cc4ccc(NCOC(=O)C=C)cc4oc3=O)cc2)cc1.
What is the InChIKey of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?
The InChIKey is OMNLRDCECKDGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-3-29(35)39-20-33-26-16-11-23-17-27(31(37)40-28(23)18-26)30(36)34-25-14-9-22(10-15-25)6-5-21-7-12-24(13-8-21)32-19-38-4-2/h3-4,7-18,32-33H,1-2,5-6,19-20H2,(H,34,36).
What are the key properties of [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate?
[[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate has a molecular weight of 539.59 g/mol, XLogP of 5.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[4-[2-[4-(ethenoxymethylamino)phenyl]ethyl]phenyl]carbamoyl]-2-oxochromen-7-yl]amino]methyl prop-2-enoate is sourced from PubChem (CID 153429303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).