About 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 18321930) has the molecular formula C28H23Cl3N4O2
and a molecular weight of 553.88 g/mol. Its IUPAC name is 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide |
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| PubChem CID | 18321930 |
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| Molecular Formula | C28H23Cl3N4O2 |
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| Molecular Weight | 553.88 g/mol |
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| Exact Mass | 552.09 |
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| IUPAC Name | 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide |
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| SMILES | O=C(/C=C/c1ccc(C(=O)NCc2ccccn2)cc1)NCc1cccn1-c1ccc(Cl)c(CCl)c1Cl |
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| InChI | InChI=1S/C28H23Cl3N4O2/c29-16-23-24(30)11-12-25(27(23)31)35-15-3-5-22(35)18-33-26(36)13-8-19-6-9-20(10-7-19)28(37)34-17-21-4-1-2-14-32-21/h1-15H,16-18H2,(H,33,36)(H,34,37)/b13-8+ |
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| InChIKey | PHHZZMODKGMUFO-MDWZMJQESA-N |
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| XLogP | 6.18 |
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| TPSA | 76.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.88 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (CID 18321930) is 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(/C=C/c1ccc(C(=O)NCc2ccccn2)cc1)NCc1cccn1-c1ccc(Cl)c(CCl)c1Cl.
What is the InChIKey of 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is PHHZZMODKGMUFO-MDWZMJQESA-N. The full InChI is InChI=1S/C28H23Cl3N4O2/c29-16-23-24(30)11-12-25(27(23)31)35-15-3-5-22(35)18-33-26(36)13-8-19-6-9-20(10-7-19)28(37)34-17-21-4-1-2-14-32-21/h1-15H,16-18H2,(H,33,36)(H,34,37)/b13-8+.
What are the key properties of 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?
4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 553.88 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 18321930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).