About (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
(Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (PubChem CID 92934370) has the molecular formula C24H18F2N2O4
and a molecular weight of 436.41 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile |
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| PubChem CID | 92934370 |
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| Molecular Formula | C24H18F2N2O4 |
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| Molecular Weight | 436.41 g/mol |
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| Exact Mass | 436.12 |
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| IUPAC Name | (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile |
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| SMILES | Cc1cc(C(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)c(C)n1-c1ccc(OC(F)F)cc1 |
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| InChI | InChI=1S/C24H18F2N2O4/c1-14-9-20(15(2)28(14)18-4-6-19(7-5-18)32-24(25)26)23(29)17(12-27)10-16-3-8-21-22(11-16)31-13-30-21/h3-11,24H,13H2,1-2H3/b17-10- |
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| InChIKey | JLVJIBCBPJWRET-YVLHZVERSA-N |
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| XLogP | 5.21 |
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| TPSA | 73.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 436.41 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile (CID 92934370) is (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is Cc1cc(C(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
The InChIKey is JLVJIBCBPJWRET-YVLHZVERSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c1-14-9-20(15(2)28(14)18-4-6-19(7-5-18)32-24(25)26)23(29)17(12-27)10-16-3-8-21-22(11-16)31-13-30-21/h3-11,24H,13H2,1-2H3/b17-10-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile?
(Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile has a molecular weight of 436.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 92934370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).