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

C22H22ClFN2O4 — CID 53236733

IUPAC1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1Cl
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,28)14-30-19-8-7-17(13-18(19)23)26-11-10-25-20(21(26)27)29-12-9-15-3-5-16(24)6-4-15/h3-8,10-11,13,28H,9,12,14H2,1-2H3
InChIKeyFJLYWXFYSMNAFW-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.80
Rot. Bonds8

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

1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one (PubChem CID 53236733) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
PubChem CID53236733
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
SMILESCC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1Cl
InChIInChI=1S/C22H22ClFN2O4/c1-22(2,28)14-30-19-8-7-17(13-18(19)23)26-11-10-25-20(21(26)27)29-12-9-15-3-5-16(24)6-4-15/h3-8,10-11,13,28H,9,12,14H2,1-2H3
InChIKeyFJLYWXFYSMNAFW-UHFFFAOYSA-N
XLogP3.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-fluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
CID 53236734
3-[2-(4-fluorophenyl)ethoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyrazin-2-one
CID 53236735
3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
CID 53237387
1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 46911566
1-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-[2-(4-chlorophenyl)ethoxy]pyrazin-2-one;3-[2-(4-chlorophenyl)ethoxy]-1-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]pyrazin-2-one;3-[2-(4-chlorophenyl)ethoxy]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyrazin-2-one;3-[2-(4-chlorophenyl)ethoxy]-1-[4-(2,2-dimethylpropoxy)phenyl]pyrazin-2-one;1-[4-(2-cyclopropylpropoxy)-3-methoxyphenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one;1-[4-(2-cyclopropylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-ethylphenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one
CID 159309663
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
CID 58092419
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18579453
3-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)pyrazin-2-one
CID 20941583
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
1-(3-chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyrazin-2-one
CID 7386474

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The IUPAC name of 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one (CID 53236733) is 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one.
What is the SMILES notation for 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The canonical SMILES for 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one is CC(C)(O)COc1ccc(-n2ccnc(OCCc3ccc(F)cc3)c2=O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
The InChIKey is FJLYWXFYSMNAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-22(2,28)14-30-19-8-7-17(13-18(19)23)26-11-10-25-20(21(26)27)29-12-9-15-3-5-16(24)6-4-15/h3-8,10-11,13,28H,9,12,14H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one?
1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one has a molecular weight of 432.88 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[2-(4-fluorophenyl)ethoxy]pyrazin-2-one is sourced from PubChem (CID 53236733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).