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

C24H27ClN2O4 — CID 53237387

IUPAC3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
SMILESCCc1cc(-n2ccnc(OCCc3cccc(Cl)c3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H27ClN2O4/c1-4-18-15-20(8-9-21(18)31-16-24(2,3)29)27-12-11-26-22(23(27)28)30-13-10-17-6-5-7-19(25)14-17/h5-9,11-12,14-15,29H,4,10,13,16H2,1-3H3
InChIKeyLTKVWHUCJKFCEQ-UHFFFAOYSA-N
MW442.94 g/mol
LogP4.22
Rot. Bonds9

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

3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one (PubChem CID 53237387) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
PubChem CID53237387
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
SMILESCCc1cc(-n2ccnc(OCCc3cccc(Cl)c3)c2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H27ClN2O4/c1-4-18-15-20(8-9-21(18)31-16-24(2,3)29)27-12-11-26-22(23(27)28)30-13-10-17-6-5-7-19(25)14-17/h5-9,11-12,14-15,29H,4,10,13,16H2,1-3H3
InChIKeyLTKVWHUCJKFCEQ-UHFFFAOYSA-N
XLogP4.22
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The IUPAC name of 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one (CID 53237387) is 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one is CCc1cc(-n2ccnc(OCCc3cccc(Cl)c3)c2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
The InChIKey is LTKVWHUCJKFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-18-15-20(8-9-21(18)31-16-24(2,3)29)27-12-11-26-22(23(27)28)30-13-10-17-6-5-7-19(25)14-17/h5-9,11-12,14-15,29H,4,10,13,16H2,1-3H3.
What are the key properties of 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one?
3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one has a molecular weight of 442.94 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one is sourced from PubChem (CID 53237387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).