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

C25H24F3NO5S — CID 164755732

IUPAC[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESCCCCCCOc1ccc(C(=O)/C(=N/OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24F3NO5S/c1-2-3-4-10-17-33-22-16-15-21(19-13-8-9-14-20(19)22)24(30)23(18-11-6-5-7-12-18)29-34-35(31,32)25(26,27)28/h5-9,11-16H,2-4,10,17H2,1H3/b29-23+
InChIKeyDLWZAIIDDYGXHF-BYNJWEBRSA-N
MW507.53 g/mol
LogP6.25
Rot. Bonds11

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

[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (PubChem CID 164755732) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
PubChem CID164755732
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESCCCCCCOc1ccc(C(=O)/C(=N/OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H24F3NO5S/c1-2-3-4-10-17-33-22-16-15-21(19-13-8-9-14-20(19)22)24(30)23(18-11-6-5-7-12-18)29-34-35(31,32)25(26,27)28/h5-9,11-16H,2-4,10,17H2,1H3/b29-23+
InChIKeyDLWZAIIDDYGXHF-BYNJWEBRSA-N
XLogP6.25
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (CID 164755732) is [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is CCCCCCOc1ccc(C(=O)/C(=N/OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12.
What is the InChIKey of [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The InChIKey is DLWZAIIDDYGXHF-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-2-3-4-10-17-33-22-16-15-21(19-13-8-9-14-20(19)22)24(30)23(18-11-6-5-7-12-18)29-34-35(31,32)25(26,27)28/h5-9,11-16H,2-4,10,17H2,1H3/b29-23+.
What are the key properties of [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate has a molecular weight of 507.53 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 164755732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).