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

C15H17ClFNO4 — CID 139860032

IUPAC3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOC(C)ON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C15H17ClFNO4/c1-8(21-4)22-18-14(20)12(13(19)15(18,2)3)11-9(16)6-5-7-10(11)17/h5-8,19H,1-4H3
InChIKeyJJTGEUIZPIFSRZ-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.29
Rot. Bonds4

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

3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one (PubChem CID 139860032) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.76 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one
PubChem CID139860032
Molecular FormulaC15H17ClFNO4
Molecular Weight329.76 g/mol
Exact Mass329.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOC(C)ON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C15H17ClFNO4/c1-8(21-4)22-18-14(20)12(13(19)15(18,2)3)11-9(16)6-5-7-10(11)17/h5-8,19H,1-4H3
InChIKeyJJTGEUIZPIFSRZ-UHFFFAOYSA-N
XLogP3.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.29
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-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one (CID 139860032) is 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one is COC(C)ON1C(=O)C(c2c(F)cccc2Cl)=C(O)C1(C)C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one?
The InChIKey is JJTGEUIZPIFSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-8(21-4)22-18-14(20)12(13(19)15(18,2)3)11-9(16)6-5-7-10(11)17/h5-8,19H,1-4H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one?
3-(2-chloro-6-fluorophenyl)-4-hydroxy-1-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one has a molecular weight of 329.76 g/mol, XLogP of 3.29, 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-(1-methoxyethoxy)-5,5-dimethylpyrrol-2-one is sourced from PubChem (CID 139860032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).