5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane

C22H25F3O2 — CID 126764775

IUPAC5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane
SMILESCCCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C22H25F3O2/c1-3-4-11-26-16-7-10-20(27-13-16)15-6-9-17(19(23)12-15)18-8-5-14(2)21(24)22(18)25/h5-6,8-9,12,16,20H,3-4,7,10-11,13H2,1-2H3
InChIKeyKBXOFYXWTMJBPT-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.12
Rot. Bonds6

About 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane

5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane (PubChem CID 126764775) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane.

Molecular Properties

Compound Name5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane
PubChem CID126764775
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane
SMILESCCCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C22H25F3O2/c1-3-4-11-26-16-7-10-20(27-13-16)15-6-9-17(19(23)12-15)18-8-5-14(2)21(24)22(18)25/h5-6,8-9,12,16,20H,3-4,7,10-11,13H2,1-2H3
InChIKeyKBXOFYXWTMJBPT-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]-5-ethoxyoxane
CID 126764737
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
CID 126764785
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-pentyloxane;2-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-propoxyoxane;5-butyl-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane;5-butyl-2-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]oxane;5-butyl-2-[4-(2,3-difluoro-4-propoxyphenyl)-3-fluorophenyl]oxane;2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-pentyloxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-propoxyoxane
CID 157244412
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
CID 126764559
5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764924
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane?
The IUPAC name of 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane (CID 126764775) is 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane.
What is the SMILES notation for 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane?
The canonical SMILES for 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane is CCCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)c(F)c2)OC1.
What is the InChIKey of 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane?
The InChIKey is KBXOFYXWTMJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/c1-3-4-11-26-16-7-10-20(27-13-16)15-6-9-17(19(23)12-15)18-8-5-14(2)21(24)22(18)25/h5-6,8-9,12,16,20H,3-4,7,10-11,13H2,1-2H3.
What are the key properties of 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane?
5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane has a molecular weight of 378.43 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane is sourced from PubChem (CID 126764775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).