2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane

C25H30F2O2 — CID 90823074

IUPAC2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
SMILESCCC=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)cc2)CO1
InChIInChI=1S/C25H30F2O2/c1-3-5-7-21-13-12-20(17-29-21)18-8-10-19(11-9-18)22-14-15-23(25(27)24(22)26)28-16-6-4-2/h5,7-11,14-15,20-21H,3-4,6,12-13,16-17H2,1-2H3
InChIKeyDNQAULOXEQBMCD-UHFFFAOYSA-N
MW400.51 g/mol
LogP7.04
Rot. Bonds8

About 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane

2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane (PubChem CID 90823074) has the molecular formula C25H30F2O2 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane.

Molecular Properties

Compound Name2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
PubChem CID90823074
Molecular FormulaC25H30F2O2
Molecular Weight400.51 g/mol
Exact Mass400.22
IUPAC Name2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
SMILESCCC=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)cc2)CO1
InChIInChI=1S/C25H30F2O2/c1-3-5-7-21-13-12-20(17-29-21)18-8-10-19(11-9-18)22-14-15-23(25(27)24(22)26)28-16-6-4-2/h5,7-11,14-15,20-21H,3-4,6,12-13,16-17H2,1-2H3
InChIKeyDNQAULOXEQBMCD-UHFFFAOYSA-N
XLogP7.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
(2S)-5-(4-but-2-enylphenyl)-2-[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 91565532
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737133

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane?
The IUPAC name of 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane (CID 90823074) is 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane.
What is the SMILES notation for 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane?
The canonical SMILES for 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane is CCC=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)cc2)CO1.
What is the InChIKey of 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane?
The InChIKey is DNQAULOXEQBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O2/c1-3-5-7-21-13-12-20(17-29-21)18-8-10-19(11-9-18)22-14-15-23(25(27)24(22)26)28-16-6-4-2/h5,7-11,14-15,20-21H,3-4,6,12-13,16-17H2,1-2H3.
What are the key properties of 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane?
2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane has a molecular weight of 400.51 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane is sourced from PubChem (CID 90823074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).