[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate

C20H18F3NO7S — CID 88875925

IUPAC[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2cnc3c(OC)c(OC)ccc3c2)cc(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C20H18F3NO7S/c1-27-14-6-5-11-7-13(10-24-17(11)19(14)30-4)12-8-15(28-2)18(29-3)16(9-12)31-32(25,26)20(21,22)23/h5-10H,1-4H3
InChIKeyQKDUXWQHXCDYKG-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.16
Rot. Bonds7

About [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate

[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 88875925) has the molecular formula C20H18F3NO7S and a molecular weight of 473.43 g/mol. Its IUPAC name is [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID88875925
Molecular FormulaC20H18F3NO7S
Molecular Weight473.43 g/mol
Exact Mass473.08
IUPAC Name[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2cnc3c(OC)c(OC)ccc3c2)cc(OS(=O)(=O)C(F)(F)F)c1OC
InChIInChI=1S/C20H18F3NO7S/c1-27-14-6-5-11-7-13(10-24-17(11)19(14)30-4)12-8-15(28-2)18(29-3)16(9-12)31-32(25,26)20(21,22)23/h5-10H,1-4H3
InChIKeyQKDUXWQHXCDYKG-UHFFFAOYSA-N
XLogP4.16
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate (CID 88875925) is [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate is COc1cc(-c2cnc3c(OC)c(OC)ccc3c2)cc(OS(=O)(=O)C(F)(F)F)c1OC.
What is the InChIKey of [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is QKDUXWQHXCDYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO7S/c1-27-14-6-5-11-7-13(10-24-17(11)19(14)30-4)12-8-15(28-2)18(29-3)16(9-12)31-32(25,26)20(21,22)23/h5-10H,1-4H3.
What are the key properties of [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 473.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88875925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).