About [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate
[(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate (PubChem CID 59012241) has the molecular formula C28H18ClF3N2O4
and a molecular weight of 538.91 g/mol. Its IUPAC name is [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate.
Molecular Properties
| Compound Name | [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate |
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| PubChem CID | 59012241 |
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| Molecular Formula | C28H18ClF3N2O4 |
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| Molecular Weight | 538.91 g/mol |
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| Exact Mass | 538.09 |
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| IUPAC Name | [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate |
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| SMILES | C/C(=N\OC(=O)C(F)(F)F)c1ccc2c(c1)c1cc(C(=O)c3ccc(-c4ccco4)cc3Cl)ccc1n2C |
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| InChI | InChI=1S/C28H18ClF3N2O4/c1-15(33-38-27(36)28(30,31)32)16-6-9-23-20(12-16)21-13-18(7-10-24(21)34(23)2)26(35)19-8-5-17(14-22(19)29)25-4-3-11-37-25/h3-14H,1-2H3/b33-15+ |
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| InChIKey | QKFSRRCMPGXLLK-ROPCREHHSA-N |
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| XLogP | 7.31 |
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| TPSA | 73.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.91 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate (CID 59012241) is [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate is C/C(=N\OC(=O)C(F)(F)F)c1ccc2c(c1)c1cc(C(=O)c3ccc(-c4ccco4)cc3Cl)ccc1n2C.
What is the InChIKey of [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The InChIKey is QKFSRRCMPGXLLK-ROPCREHHSA-N. The full InChI is InChI=1S/C28H18ClF3N2O4/c1-15(33-38-27(36)28(30,31)32)16-6-9-23-20(12-16)21-13-18(7-10-24(21)34(23)2)26(35)19-8-5-17(14-22(19)29)25-4-3-11-37-25/h3-14H,1-2H3/b33-15+.
What are the key properties of [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
[(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate has a molecular weight of 538.91 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[6-[2-chloro-4-(furan-2-yl)benzoyl]-9-methylcarbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59012241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).