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

C25H31F3O2 — CID 126765014

IUPAC2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)c(F)c1
InChIInChI=1S/C25H31F3O2/c1-3-5-7-17-8-13-23(30-16-17)21-12-11-20(24(27)25(21)28)19-10-9-18(15-22(19)26)29-14-6-4-2/h9-12,15,17,23H,3-8,13-14,16H2,1-2H3
InChIKeyIGNMVNKQEZCLOY-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.61
Rot. Bonds9

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

2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane (PubChem CID 126765014) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane.

Molecular Properties

Compound Name2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
PubChem CID126765014
Molecular FormulaC25H31F3O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)c(F)c1
InChIInChI=1S/C25H31F3O2/c1-3-5-7-17-8-13-23(30-16-17)21-12-11-20(24(27)25(21)28)19-10-9-18(15-22(19)26)29-14-6-4-2/h9-12,15,17,23H,3-8,13-14,16H2,1-2H3
InChIKeyIGNMVNKQEZCLOY-UHFFFAOYSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane 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

5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-heptyloxane
CID 126765066
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-(propoxymethyl)oxane
CID 126765084
2-[2,3-difluoro-4-(2-fluoro-4-propoxyphenyl)phenyl]-5-propoxyoxane
CID 126765052
2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 126765033
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-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The IUPAC name of 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane (CID 126765014) is 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane.
What is the SMILES notation for 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The canonical SMILES for 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane is CCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)c(F)c1.
What is the InChIKey of 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The InChIKey is IGNMVNKQEZCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-3-5-7-17-8-13-23(30-16-17)21-12-11-20(24(27)25(21)28)19-10-9-18(15-22(19)26)29-14-6-4-2/h9-12,15,17,23H,3-8,13-14,16H2,1-2H3.
What are the key properties of 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane has a molecular weight of 420.52 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane is sourced from PubChem (CID 126765014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).