[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate

C26H16F3NO5S — CID 164755691

IUPAC[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H16F3NO5S/c27-26(28,29)36(33,34)35-30-23(17-9-3-1-4-10-17)25(32)22-16-15-21(19-13-7-8-14-20(19)22)24(31)18-11-5-2-6-12-18/h1-16H/b30-23+
InChIKeyGBYZDXLLNJLPMV-JJKYIXSRSA-N
MW511.48 g/mol
LogP5.52
Rot. Bonds7

About [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate

[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (PubChem CID 164755691) has the molecular formula C26H16F3NO5S and a molecular weight of 511.48 g/mol. Its IUPAC name is [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
PubChem CID164755691
Molecular FormulaC26H16F3NO5S
Molecular Weight511.48 g/mol
Exact Mass511.07
IUPAC Name[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H16F3NO5S/c27-26(28,29)36(33,34)35-30-23(17-9-3-1-4-10-17)25(32)22-16-15-21(19-13-7-8-14-20(19)22)24(31)18-11-5-2-6-12-18/h1-16H/b30-23+
InChIKeyGBYZDXLLNJLPMV-JJKYIXSRSA-N
XLogP5.52
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755745
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
CID 164755680
[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755732
[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate
CID 172989069
4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
CID 164755679
(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 172947463
trifluoromethylsulfonyl benzoate
CID 11064956
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
CID 70453659
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562902
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 91703647

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (CID 164755691) is [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is O=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc(C(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The InChIKey is GBYZDXLLNJLPMV-JJKYIXSRSA-N. The full InChI is InChI=1S/C26H16F3NO5S/c27-26(28,29)36(33,34)35-30-23(17-9-3-1-4-10-17)25(32)22-16-15-21(19-13-7-8-14-20(19)22)24(31)18-11-5-2-6-12-18/h1-16H/b30-23+.
What are the key properties of [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate has a molecular weight of 511.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 164755691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).