About dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 4586375) has the molecular formula C27H21F3N2O5
and a molecular weight of 510.47 g/mol. Its IUPAC name is dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.
Molecular Properties
| Compound Name | dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate |
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| PubChem CID | 4586375 |
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| Molecular Formula | C27H21F3N2O5 |
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| Molecular Weight | 510.47 g/mol |
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| Exact Mass | 510.14 |
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| IUPAC Name | dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate |
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| SMILES | COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)C(C#N)=Cc3ccccc3C(F)(F)F)c2C)c1 |
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| InChI | InChI=1S/C27H21F3N2O5/c1-15-9-22(24(33)20(14-31)10-17-7-5-6-8-23(17)27(28,29)30)16(2)32(15)21-12-18(25(34)36-3)11-19(13-21)26(35)37-4/h5-13H,1-4H3 |
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| InChIKey | ZNZADIVNVXOSFV-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 98.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 510.47 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate (CID 4586375) is dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)C(C#N)=Cc3ccccc3C(F)(F)F)c2C)c1.
What is the InChIKey of dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is ZNZADIVNVXOSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5/c1-15-9-22(24(33)20(14-31)10-17-7-5-6-8-23(17)27(28,29)30)16(2)32(15)21-12-18(25(34)36-3)11-19(13-21)26(35)37-4/h5-13H,1-4H3.
What are the key properties of dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 510.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4586375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).