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

C23H25FN2O4 — CID 53236735

IUPAC3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H25FN2O4/c1-16-14-19(8-9-20(16)30-15-23(2,3)28)26-12-11-25-21(22(26)27)29-13-10-17-4-6-18(24)7-5-17/h4-9,11-12,14,28H,10,13,15H2,1-3H3
InChIKeyAVKJGGFCSVJMMD-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.45
Rot. Bonds8

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

3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one (PubChem CID 53236735) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one
PubChem CID53236735
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one
SMILESCc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H25FN2O4/c1-16-14-19(8-9-20(16)30-15-23(2,3)28)26-12-11-25-21(22(26)27)29-13-10-17-4-6-18(24)7-5-17/h4-9,11-12,14,28H,10,13,15H2,1-3H3
InChIKeyAVKJGGFCSVJMMD-UHFFFAOYSA-N
XLogP3.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.45
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)-3-methylphenyl]pyrazin-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one (CID 53236735) is 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one is Cc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one?
The InChIKey is AVKJGGFCSVJMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-16-14-19(8-9-20(16)30-15-23(2,3)28)26-12-11-25-21(22(26)27)29-13-10-17-4-6-18(24)7-5-17/h4-9,11-12,14,28H,10,13,15H2,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one?
3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one has a molecular weight of 412.46 g/mol, XLogP of 3.45, 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)-3-methylphenyl]pyrazin-2-one is sourced from PubChem (CID 53236735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).