[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate

C20H16F3NO6S — CID 59187052

IUPAC[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO6S/c1-28-18-11-15(7-8-17(18)30-31(26,27)20(21,22)23)24-10-9-16(12-19(24)25)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyYLHJFISHSYNUBK-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.65
Rot. Bonds7

About [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate

[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 59187052) has the molecular formula C20H16F3NO6S and a molecular weight of 455.41 g/mol. Its IUPAC name is [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID59187052
Molecular FormulaC20H16F3NO6S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Name[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO6S/c1-28-18-11-15(7-8-17(18)30-31(26,27)20(21,22)23)24-10-9-16(12-19(24)25)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyYLHJFISHSYNUBK-UHFFFAOYSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate (CID 59187052) is [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate is COc1cc(-n2ccc(OCc3ccccc3)cc2=O)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is YLHJFISHSYNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO6S/c1-28-18-11-15(7-8-17(18)30-31(26,27)20(21,22)23)24-10-9-16(12-19(24)25)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate?
[2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 455.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-oxo-4-phenylmethoxy-1-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59187052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).