3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one

C22H23FN2O4 — CID 53236956

IUPAC3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C22H23FN2O4/c1-22(2,27)15-29-19-9-7-18(8-10-19)25-13-12-24-20(21(25)26)28-14-11-16-3-5-17(23)6-4-16/h3-10,12-13,27H,11,14-15H2,1-2H3
InChIKeyYTZMVORYWFTFQO-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.14
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one

3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one (PubChem CID 53236956) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
PubChem CID53236956
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C22H23FN2O4/c1-22(2,27)15-29-19-9-7-18(8-10-19)25-13-12-24-20(21(25)26)28-14-11-16-3-5-17(23)6-4-16/h3-10,12-13,27H,11,14-15H2,1-2H3
InChIKeyYTZMVORYWFTFQO-UHFFFAOYSA-N
XLogP3.14
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one (CID 53236956) is 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one is CC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The InChIKey is YTZMVORYWFTFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-22(2,27)15-29-19-9-7-18(8-10-19)25-13-12-24-20(21(25)26)28-14-11-16-3-5-17(23)6-4-16/h3-10,12-13,27H,11,14-15H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one has a molecular weight of 398.43 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one is sourced from PubChem (CID 53236956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).