[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate

C25H16F3NO4S — CID 122693091

IUPAC[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccnc3c2oc2c(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C25H16F3NO4S/c1-15-6-5-9-17(12-15)19-10-11-29-22-20-13-18(16-7-3-2-4-8-16)14-21(23(20)32-24(19)22)33-34(30,31)25(26,27)28/h2-14H,1H3
InChIKeyQOLYGWJGXIMBNF-UHFFFAOYSA-N
MW483.47 g/mol
LogP6.85
Rot. Bonds4

About [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate

[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate (PubChem CID 122693091) has the molecular formula C25H16F3NO4S and a molecular weight of 483.47 g/mol. Its IUPAC name is [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate
PubChem CID122693091
Molecular FormulaC25H16F3NO4S
Molecular Weight483.47 g/mol
Exact Mass483.08
IUPAC Name[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate
SMILESCc1cccc(-c2ccnc3c2oc2c(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C25H16F3NO4S/c1-15-6-5-9-17(12-15)19-10-11-29-22-20-13-18(16-7-3-2-4-8-16)14-21(23(20)32-24(19)22)33-34(30,31)25(26,27)28/h2-14H,1H3
InChIKeyQOLYGWJGXIMBNF-UHFFFAOYSA-N
XLogP6.85
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate (CID 122693091) is [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate is Cc1cccc(-c2ccnc3c2oc2c(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4)cc23)c1.
What is the InChIKey of [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is QOLYGWJGXIMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO4S/c1-15-6-5-9-17(12-15)19-10-11-29-22-20-13-18(16-7-3-2-4-8-16)14-21(23(20)32-24(19)22)33-34(30,31)25(26,27)28/h2-14H,1H3.
What are the key properties of [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate?
[4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 483.47 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)-8-phenyl-[1]benzofuro[3,2-b]pyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122693091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).