5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane

C23H25F3O2 — CID 126764559

IUPAC5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
SMILESC=Cc1ccc(-c2ccc(C3CCC(OCCCC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C23H25F3O2/c1-3-5-12-27-17-8-11-21(28-14-17)19-10-7-16(13-20(19)24)18-9-6-15(4-2)22(25)23(18)26/h4,6-7,9-10,13,17,21H,2-3,5,8,11-12,14H2,1H3
InChIKeyGFLFFJNTYAULLD-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.45
Rot. Bonds7

About 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane

5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane (PubChem CID 126764559) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane.

Molecular Properties

Compound Name5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
PubChem CID126764559
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane
SMILESC=Cc1ccc(-c2ccc(C3CCC(OCCCC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C23H25F3O2/c1-3-5-12-27-17-8-11-21(28-14-17)19-10-7-16(13-20(19)24)18-9-6-15(4-2)22(25)23(18)26/h4,6-7,9-10,13,17,21H,2-3,5,8,11-12,14H2,1H3
InChIKeyGFLFFJNTYAULLD-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(4-ethenyl-3-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-ethoxyoxane
CID 58535731
2-[4-(4-butyl-2,3-difluorophenyl)-2-fluorophenyl]-5-ethoxyoxane
CID 126764492
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
5-but-2-enoxy-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 77344187
5-[(E)-but-2-enoxy]-2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733015
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane?
The IUPAC name of 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane (CID 126764559) is 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane.
What is the SMILES notation for 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane?
The canonical SMILES for 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane is C=Cc1ccc(-c2ccc(C3CCC(OCCCC)CO3)c(F)c2)c(F)c1F.
What is the InChIKey of 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane?
The InChIKey is GFLFFJNTYAULLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-3-5-12-27-17-8-11-21(28-14-17)19-10-7-16(13-20(19)24)18-9-6-15(4-2)22(25)23(18)26/h4,6-7,9-10,13,17,21H,2-3,5,8,11-12,14H2,1H3.
What are the key properties of 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane?
5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane has a molecular weight of 390.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(4-ethenyl-2,3-difluorophenyl)-2-fluorophenyl]oxane is sourced from PubChem (CID 126764559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).