2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane

C16H13Cl2FO3 — CID 59004976

IUPAC2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane
SMILESCOc1c(OCC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FO3/c1-20-16-11(15-12(17)3-2-4-13(15)18)5-9(19)6-14(16)22-8-10-7-21-10/h2-6,10H,7-8H2,1H3
InChIKeyAAMUOPFSGPIAKG-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.59
Rot. Bonds5

About 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane

2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane (PubChem CID 59004976) has the molecular formula C16H13Cl2FO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane
PubChem CID59004976
Molecular FormulaC16H13Cl2FO3
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane
SMILESCOc1c(OCC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FO3/c1-20-16-11(15-12(17)3-2-4-13(15)18)5-9(19)6-14(16)22-8-10-7-21-10/h2-6,10H,7-8H2,1H3
InChIKeyAAMUOPFSGPIAKG-UHFFFAOYSA-N
XLogP4.59
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane (CID 59004976) is 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane is COc1c(OCC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane?
The InChIKey is AAMUOPFSGPIAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO3/c1-20-16-11(15-12(17)3-2-4-13(15)18)5-9(19)6-14(16)22-8-10-7-21-10/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane?
2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane has a molecular weight of 343.18 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenoxy]methyl]oxirane is sourced from PubChem (CID 59004976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).