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

C22H25F3O3 — CID 126764785

IUPAC5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
SMILESCCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C22H25F3O3/c1-3-4-11-27-15-6-9-19(28-13-15)14-5-7-16(18(23)12-14)17-8-10-20(26-2)22(25)21(17)24/h5,7-8,10,12,15,19H,3-4,6,9,11,13H2,1-2H3
InChIKeyJZBMBKRBPVGTNH-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.82
Rot. Bonds7

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

5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane (PubChem CID 126764785) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane.

Molecular Properties

Compound Name5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
PubChem CID126764785
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
SMILESCCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C22H25F3O3/c1-3-4-11-27-15-6-9-19(28-13-15)14-5-7-16(18(23)12-14)17-8-10-20(26-2)22(25)21(17)24/h5,7-8,10,12,15,19H,3-4,6,9,11,13H2,1-2H3
InChIKeyJZBMBKRBPVGTNH-UHFFFAOYSA-N
XLogP5.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.82
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-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
5-butoxy-2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]oxane
CID 126764775
2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]-5-ethoxyoxane
CID 126764737
5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764924
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
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane?
The IUPAC name of 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane (CID 126764785) is 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane.
What is the SMILES notation for 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane?
The canonical SMILES for 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane is CCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)OC1.
What is the InChIKey of 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane?
The InChIKey is JZBMBKRBPVGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-3-4-11-27-15-6-9-19(28-13-15)14-5-7-16(18(23)12-14)17-8-10-20(26-2)22(25)21(17)24/h5,7-8,10,12,15,19H,3-4,6,9,11,13H2,1-2H3.
What are the key properties of 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane?
5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane has a molecular weight of 394.43 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane is sourced from PubChem (CID 126764785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).