About 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (PubChem CID 4709883) has the molecular formula C24H15F3N2O4
and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one |
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| PubChem CID | 4709883 |
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| Molecular Formula | C24H15F3N2O4 |
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| Molecular Weight | 452.39 g/mol |
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| Exact Mass | 452.10 |
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| IUPAC Name | 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one |
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| SMILES | O=C(C=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 |
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| InChI | InChI=1S/C24H15F3N2O4/c25-24(26,27)17-4-1-3-16(15-17)22-12-13-23(33-22)21(30)11-10-18-5-2-14-28(18)19-6-8-20(9-7-19)29(31)32/h1-15H |
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| InChIKey | ZNVLUCXTPWXLFJ-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 78.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.39 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one (CID 4709883) is 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is O=C(C=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is ZNVLUCXTPWXLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O4/c25-24(26,27)17-4-1-3-16(15-17)22-12-13-23(33-22)21(30)11-10-18-5-2-14-28(18)19-6-8-20(9-7-19)29(31)32/h1-15H.
What are the key properties of 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one?
3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 452.39 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-nitrophenyl)pyrrol-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 4709883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).