[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate

C26H21F3N2O3 — CID 58113220

IUPAC[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C26H21F3N2O3/c1-4-31-22-11-9-17(16(3)30-34-25(33)26(27,28)29)13-20(22)21-14-18(10-12-23(21)31)24(32)19-8-6-5-7-15(19)2/h5-14H,4H2,1-3H3/b30-16+
InChIKeyLGVAVWHGXHLSKW-OKCVXOCRSA-N
MW466.46 g/mol
LogP6.18
Rot. Bonds5

About [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate

[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate (PubChem CID 58113220) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate
PubChem CID58113220
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C26H21F3N2O3/c1-4-31-22-11-9-17(16(3)30-34-25(33)26(27,28)29)13-20(22)21-14-18(10-12-23(21)31)24(32)19-8-6-5-7-15(19)2/h5-14H,4H2,1-3H3/b30-16+
InChIKeyLGVAVWHGXHLSKW-OKCVXOCRSA-N
XLogP6.18
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate (CID 58113220) is [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(F)(F)F)ccc21.
What is the InChIKey of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
The InChIKey is LGVAVWHGXHLSKW-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-4-31-22-11-9-17(16(3)30-34-25(33)26(27,28)29)13-20(22)21-14-18(10-12-23(21)31)24(32)19-8-6-5-7-15(19)2/h5-14H,4H2,1-3H3/b30-16+.
What are the key properties of [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate?
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate has a molecular weight of 466.46 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 58113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).