2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane

C23H27F3O3 — CID 126765084

IUPAC2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-13-15-5-10-21(29-14-15)19-9-8-18(22(25)23(19)26)17-7-6-16(28-4-2)12-20(17)24/h6-9,12,15,21H,3-5,10-11,13-14H2,1-2H3
InChIKeyLOIAWTKXLRESRS-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.06
Rot. Bonds8

About 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane

2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane (PubChem CID 126765084) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
PubChem CID126765084
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
SMILESCCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1
InChIInChI=1S/C23H27F3O3/c1-3-11-27-13-15-5-10-21(29-14-15)19-9-8-18(22(25)23(19)26)17-7-6-16(28-4-2)12-20(17)24/h6-9,12,15,21H,3-5,10-11,13-14H2,1-2H3
InChIKeyLOIAWTKXLRESRS-UHFFFAOYSA-N
XLogP6.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
5-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-2-(propoxymethyl)oxane
CID 126765221
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
CID 126765361
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(propoxymethyl)oxane
CID 122500556
5-butoxy-2-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]oxane;5-butoxy-2-[4-(4-ethyl-2-fluorophenyl)-2,3-difluorophenyl]oxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-hexyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-methoxyphenyl)phenyl]-5-propoxyoxane;2-[2,3-difluoro-4-(2-fluoro-4-pentoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-pentyloxane;2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 157108932
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
CID 126764826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane?
The IUPAC name of 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane (CID 126765084) is 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane.
What is the SMILES notation for 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane?
The canonical SMILES for 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane is CCCOCC1CCC(c2ccc(-c3ccc(OCC)cc3F)c(F)c2F)OC1.
What is the InChIKey of 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane?
The InChIKey is LOIAWTKXLRESRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-3-11-27-13-15-5-10-21(29-14-15)19-9-8-18(22(25)23(19)26)17-7-6-16(28-4-2)12-20(17)24/h6-9,12,15,21H,3-5,10-11,13-14H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane?
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane has a molecular weight of 408.46 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane is sourced from PubChem (CID 126765084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).