(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate

C21H13FN2O2 — CID 765819

IUPAC(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-16-9-5-15(6-10-16)21(25)26-17-11-7-14(8-12-17)20-13-23-18-3-1-2-4-19(18)24-20/h1-13H
InChIKeyIFUQNEPGJZCPCL-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.66
Rot. Bonds3

About (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate

(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate (PubChem CID 765819) has the molecular formula C21H13FN2O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate
PubChem CID765819
Molecular FormulaC21H13FN2O2
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-16-9-5-15(6-10-16)21(25)26-17-11-7-14(8-12-17)20-13-23-18-3-1-2-4-19(18)24-20/h1-13H
InChIKeyIFUQNEPGJZCPCL-UHFFFAOYSA-N
XLogP4.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The IUPAC name of (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate (CID 765819) is (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The canonical SMILES for (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate is O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(F)cc1.
What is the InChIKey of (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The InChIKey is IFUQNEPGJZCPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O2/c22-16-9-5-15(6-10-16)21(25)26-17-11-7-14(8-12-17)20-13-23-18-3-1-2-4-19(18)24-20/h1-13H.
What are the key properties of (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
(4-quinoxalin-2-ylphenyl) 4-fluorobenzoate has a molecular weight of 344.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-quinoxalin-2-ylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 765819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).