2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane

C30H31F3O2 — CID 67736168

IUPAC2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C30H31F3O2/c1-3-5-7-22-13-16-26(30(33)29(22)32)21-11-9-20(10-12-21)25-15-14-23(17-27(25)31)24-18-34-28(35-19-24)8-6-4-2/h4,9-17,24,28H,2-3,5-8,18-19H2,1H3
InChIKeyRGJZAKZBLPQSRF-UHFFFAOYSA-N
MW480.57 g/mol
LogP8.20
Rot. Bonds9

About 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane

2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 67736168) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
PubChem CID67736168
Molecular FormulaC30H31F3O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C30H31F3O2/c1-3-5-7-22-13-16-26(30(33)29(22)32)21-11-9-20(10-12-21)25-15-14-23(17-27(25)31)24-18-34-28(35-19-24)8-6-4-2/h4,9-17,24,28H,2-3,5-8,18-19H2,1H3
InChIKeyRGJZAKZBLPQSRF-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736113
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736126
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736227
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
CID 77344978
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77344952
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77344920
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane (CID 67736168) is 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane is C=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The InChIKey is RGJZAKZBLPQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-5-7-22-13-16-26(30(33)29(22)32)21-11-9-20(10-12-21)25-15-14-23(17-27(25)31)24-18-34-28(35-19-24)8-6-4-2/h4,9-17,24,28H,2-3,5-8,18-19H2,1H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 480.57 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67736168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).