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

C24H27FN2O4 — CID 53236957

IUPAC1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
SMILESCCc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H27FN2O4/c1-4-18-15-20(9-10-21(18)31-16-24(2,3)29)27-13-12-26-22(23(27)28)30-14-11-17-5-7-19(25)8-6-17/h5-10,12-13,15,29H,4,11,14,16H2,1-3H3
InChIKeyVPBAGJHZZCQEJV-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.71
Rot. Bonds9

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

1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one (PubChem CID 53236957) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one.

Molecular Properties

Compound Name1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
PubChem CID53236957
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
SMILESCCc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H27FN2O4/c1-4-18-15-20(9-10-21(18)31-16-24(2,3)29)27-13-12-26-22(23(27)28)30-14-11-17-5-7-19(25)8-6-17/h5-10,12-13,15,29H,4,11,14,16H2,1-3H3
InChIKeyVPBAGJHZZCQEJV-UHFFFAOYSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The IUPAC name of 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one (CID 53236957) is 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one.
What is the SMILES notation for 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The canonical SMILES for 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one is CCc1cc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The InChIKey is VPBAGJHZZCQEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-4-18-15-20(9-10-21(18)31-16-24(2,3)29)27-13-12-26-22(23(27)28)30-14-11-17-5-7-19(25)8-6-17/h5-10,12-13,15,29H,4,11,14,16H2,1-3H3.
What are the key properties of 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one has a molecular weight of 426.49 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one is sourced from PubChem (CID 53236957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).