About [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate
[(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (PubChem CID 118109613) has the molecular formula C33H25F3N2O4
and a molecular weight of 570.57 g/mol. Its IUPAC name is [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate |
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| PubChem CID | 118109613 |
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| Molecular Formula | C33H25F3N2O4 |
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| Molecular Weight | 570.57 g/mol |
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| Exact Mass | 570.18 |
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| IUPAC Name | [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate |
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| SMILES | CCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21 |
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| InChI | InChI=1S/C33H25F3N2O4/c1-4-38-28-15-13-21(31(40)24-11-7-8-12-27(24)33(34,35)36)17-25(28)26-18-22(14-16-29(26)38)32(41)30(37-42-20(3)39)23-10-6-5-9-19(23)2/h5-18H,4H2,1-3H3/b37-30+ |
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| InChIKey | GEVZIZXBAOYIIZ-GGFUHWEBSA-N |
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| XLogP | 7.52 |
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| TPSA | 77.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.57 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The IUPAC name of [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate (CID 118109613) is [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is CCn1c2ccc(C(=O)/C(=N/OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
The InChIKey is GEVZIZXBAOYIIZ-GGFUHWEBSA-N. The full InChI is InChI=1S/C33H25F3N2O4/c1-4-38-28-15-13-21(31(40)24-11-7-8-12-27(24)33(34,35)36)17-25(28)26-18-22(14-16-29(26)38)32(41)30(37-42-20(3)39)23-10-6-5-9-19(23)2/h5-18H,4H2,1-3H3/b37-30+.
What are the key properties of [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate?
[(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate has a molecular weight of 570.57 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[9-ethyl-6-[2-(trifluoromethyl)benzoyl]carbazol-3-yl]-1-(2-methylphenyl)-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 118109613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).