3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one

C14H15ClFNO4 — CID 139859706

IUPAC3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOCON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C14H15ClFNO4/c1-14(2)12(18)11(13(19)17(14)21-7-20-3)10-8(15)5-4-6-9(10)16/h4-6,18H,7H2,1-3H3
InChIKeyXQWXQNZHTBWDJZ-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.90
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one

3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one (PubChem CID 139859706) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
PubChem CID139859706
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOCON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C14H15ClFNO4/c1-14(2)12(18)11(13(19)17(14)21-7-20-3)10-8(15)5-4-6-9(10)16/h4-6,18H,7H2,1-3H3
InChIKeyXQWXQNZHTBWDJZ-UHFFFAOYSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one (CID 139859706) is 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one is COCON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The InChIKey is XQWXQNZHTBWDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-14(2)12(18)11(13(19)17(14)21-7-20-3)10-8(15)5-4-6-9(10)16/h4-6,18H,7H2,1-3H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one has a molecular weight of 315.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one is sourced from PubChem (CID 139859706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).