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

C21H13FN2O2 — CID 23829315

IUPAC(3-quinoxalin-2-ylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-16-10-8-14(9-11-16)21(25)26-17-5-3-4-15(12-17)20-13-23-18-6-1-2-7-19(18)24-20/h1-13H
InChIKeyDJFRSHQYVDQPKS-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.66
Rot. Bonds3

About (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate

(3-quinoxalin-2-ylphenyl) 4-fluorobenzoate (PubChem CID 23829315) has the molecular formula C21H13FN2O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(3-quinoxalin-2-ylphenyl) 4-fluorobenzoate
PubChem CID23829315
Molecular FormulaC21H13FN2O2
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name(3-quinoxalin-2-ylphenyl) 4-fluorobenzoate
SMILESO=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-16-10-8-14(9-11-16)21(25)26-17-5-3-4-15(12-17)20-13-23-18-6-1-2-7-19(18)24-20/h1-13H
InChIKeyDJFRSHQYVDQPKS-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 (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The IUPAC name of (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate (CID 23829315) is (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The canonical SMILES for (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate is O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(F)cc1.
What is the InChIKey of (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
The InChIKey is DJFRSHQYVDQPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O2/c22-16-10-8-14(9-11-16)21(25)26-17-5-3-4-15(12-17)20-13-23-18-6-1-2-7-19(18)24-20/h1-13H.
What are the key properties of (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate?
(3-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 (3-quinoxalin-2-ylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 23829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).