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

C16H13Cl2FO2 — CID 58646945

IUPAC2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane
SMILESCOc1c(CC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FO2/c1-20-16-9(6-11-8-21-11)5-10(19)7-12(16)15-13(17)3-2-4-14(15)18/h2-5,7,11H,6,8H2,1H3
InChIKeyBBBYLWLYAHYNOJ-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.75
Rot. Bonds4

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

2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane (PubChem CID 58646945) has the molecular formula C16H13Cl2FO2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane
PubChem CID58646945
Molecular FormulaC16H13Cl2FO2
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane
SMILESCOc1c(CC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FO2/c1-20-16-9(6-11-8-21-11)5-10(19)7-12(16)15-13(17)3-2-4-14(15)18/h2-5,7,11H,6,8H2,1H3
InChIKeyBBBYLWLYAHYNOJ-UHFFFAOYSA-N
XLogP4.75
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxyphenyl]methyl]oxirane?
The IUPAC name of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane (CID 58646945) is 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane.
What is the SMILES notation for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane?
The canonical SMILES for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane is COc1c(CC2CO2)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane?
The InChIKey is BBBYLWLYAHYNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO2/c1-20-16-9(6-11-8-21-11)5-10(19)7-12(16)15-13(17)3-2-4-14(15)18/h2-5,7,11H,6,8H2,1H3.
What are the key properties of 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane?
2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane has a molecular weight of 327.18 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]methyl]oxirane is sourced from PubChem (CID 58646945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).