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

C23H27F3O3 — CID 126764924

IUPAC5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C23H27F3O3/c1-3-4-5-12-28-21-11-7-16(14-29-21)15-6-8-17(19(24)13-15)18-9-10-20(27-2)23(26)22(18)25/h6,8-10,13,16,21H,3-5,7,11-12,14H2,1-2H3
InChIKeyZLKMESFBZJIDJW-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.21
Rot. Bonds8

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

5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane (PubChem CID 126764924) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
PubChem CID126764924
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane
SMILESCCCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C23H27F3O3/c1-3-4-5-12-28-21-11-7-16(14-29-21)15-6-8-17(19(24)13-15)18-9-10-20(27-2)23(26)22(18)25/h6,8-10,13,16,21H,3-5,7,11-12,14H2,1-2H3
InChIKeyZLKMESFBZJIDJW-UHFFFAOYSA-N
XLogP6.21
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 ≤ 56.21
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-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-pentoxyoxane
CID 126764928
5-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-2-ethoxyoxane
CID 126764887
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
CID 126764785
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-butyloxane;2-butyl-5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane;5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-2-methoxyoxane;5-[4-(2,3-difluoro-4-propoxyphenyl)-3-fluorophenyl]-2-ethoxyoxane;5-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-2-methoxyoxane;5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-methoxyoxane
CID 159003732
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane (CID 126764924) is 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane is CCCCCOC1CCC(c2ccc(-c3ccc(OC)c(F)c3F)c(F)c2)CO1.
What is the InChIKey of 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane?
The InChIKey is ZLKMESFBZJIDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-3-4-5-12-28-21-11-7-16(14-29-21)15-6-8-17(19(24)13-15)18-9-10-20(27-2)23(26)22(18)25/h6,8-10,13,16,21H,3-5,7,11-12,14H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane?
5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane has a molecular weight of 408.46 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]-2-pentoxyoxane is sourced from PubChem (CID 126764924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).