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

C25H31F3O2 — CID 126765275

IUPAC2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)cc1F
InChIInChI=1S/C25H31F3O2/c1-3-5-7-17-8-12-22(30-16-17)20-11-10-19(24(27)25(20)28)18-9-13-23(21(26)15-18)29-14-6-4-2/h9-11,13,15,17,22H,3-8,12,14,16H2,1-2H3
InChIKeyOBAODBVQGQEYMV-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.61
Rot. Bonds9

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

2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane (PubChem CID 126765275) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane.

Molecular Properties

Compound Name2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
PubChem CID126765275
Molecular FormulaC25H31F3O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
SMILESCCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)cc1F
InChIInChI=1S/C25H31F3O2/c1-3-5-7-17-8-12-22(30-16-17)20-11-10-19(24(27)25(20)28)18-9-13-23(21(26)15-18)29-14-6-4-2/h9-11,13,15,17,22H,3-8,12,14,16H2,1-2H3
InChIKeyOBAODBVQGQEYMV-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'}

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Related Compounds

2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-(4-butoxy-2-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765014
2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-(ethoxymethyl)oxane
CID 126765361
1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 141107099
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
5-butyl-2-[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765008
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
5-butoxy-2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(3-fluoro-4-pentylphenyl)phenyl]oxane;5-butoxy-2-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]oxane;5-butoxy-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane;2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane;2-[2,3-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-pentoxyoxane;2-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-5-pentoxyoxane;2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-hexyloxane;2-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-5-propoxyoxane
CID 159656350
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The IUPAC name of 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane (CID 126765275) is 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane.
What is the SMILES notation for 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The canonical SMILES for 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane is CCCCOc1ccc(-c2ccc(C3CCC(CCCC)CO3)c(F)c2F)cc1F.
What is the InChIKey of 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
The InChIKey is OBAODBVQGQEYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-3-5-7-17-8-12-22(30-16-17)20-11-10-19(24(27)25(20)28)18-9-13-23(21(26)15-18)29-14-6-4-2/h9-11,13,15,17,22H,3-8,12,14,16H2,1-2H3.
What are the key properties of 2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane?
2-[4-(4-butoxy-3-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-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane is sourced from PubChem (CID 126765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).