About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2468508) has the molecular formula C24H20F2N2O6
and a molecular weight of 470.43 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
Molecular Properties
| Compound Name | [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate |
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| PubChem CID | 2468508 |
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| Molecular Formula | C24H20F2N2O6 |
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| Molecular Weight | 470.43 g/mol |
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| Exact Mass | 470.13 |
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| IUPAC Name | [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate |
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| SMILES | Cc1cc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(OC(F)F)cc1 |
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| InChI | InChI=1S/C24H20F2N2O6/c1-15-13-21(16(2)27(15)18-8-10-20(11-9-18)34-24(25)26)22(29)14-33-23(30)12-5-17-3-6-19(7-4-17)28(31)32/h3-13,24H,14H2,1-2H3/b12-5+ |
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| InChIKey | DOEFNLRMQIRINR-LFYBBSHMSA-N |
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| XLogP | 5.04 |
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| TPSA | 100.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.43 |
| LogP ≤ 5 | 5.04 |
| 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': '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 [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2468508) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is DOEFNLRMQIRINR-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H20F2N2O6/c1-15-13-21(16(2)27(15)18-8-10-20(11-9-18)34-24(25)26)22(29)14-33-23(30)12-5-17-3-6-19(7-4-17)28(31)32/h3-13,24H,14H2,1-2H3/b12-5+.
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 470.43 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2468508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).