[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate

C24H17FN2O4 — CID 135017132

IUPAC[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2ccc(F)cc2nc1-c1ccccc1OC(C)=O
InChIInChI=1S/C24H17FN2O4/c1-14(28)30-21-9-5-3-7-17(21)23-24(18-8-4-6-10-22(18)31-15(2)29)27-20-13-16(25)11-12-19(20)26-23/h3-13H,1-2H3
InChIKeyXJQOTGNHBVWGBJ-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.95
Rot. Bonds4

About [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate

[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate (PubChem CID 135017132) has the molecular formula C24H17FN2O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate
PubChem CID135017132
Molecular FormulaC24H17FN2O4
Molecular Weight416.41 g/mol
Exact Mass416.12
IUPAC Name[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1nc2ccc(F)cc2nc1-c1ccccc1OC(C)=O
InChIInChI=1S/C24H17FN2O4/c1-14(28)30-21-9-5-3-7-17(21)23-24(18-8-4-6-10-22(18)31-15(2)29)27-20-13-16(25)11-12-19(20)26-23/h3-13H,1-2H3
InChIKeyXJQOTGNHBVWGBJ-UHFFFAOYSA-N
XLogP4.95
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate?
The IUPAC name of [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate (CID 135017132) is [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate?
The canonical SMILES for [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2ccc(F)cc2nc1-c1ccccc1OC(C)=O.
What is the InChIKey of [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate?
The InChIKey is XJQOTGNHBVWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4/c1-14(28)30-21-9-5-3-7-17(21)23-24(18-8-4-6-10-22(18)31-15(2)29)27-20-13-16(25)11-12-19(20)26-23/h3-13H,1-2H3.
What are the key properties of [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate?
[2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate has a molecular weight of 416.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-acetyloxyphenyl)-6-fluoroquinoxalin-2-yl]phenyl] acetate is sourced from PubChem (CID 135017132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).