2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane

C18H21F5O3 — CID 118593931

IUPAC2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESC=CCCc1ccc(OC(F)(F)C2OCC(F)(CCC)CO2)c(F)c1F
InChIInChI=1S/C18H21F5O3/c1-3-5-6-12-7-8-13(15(20)14(12)19)26-18(22,23)16-24-10-17(21,9-4-2)11-25-16/h3,7-8,16H,1,4-6,9-11H2,2H3
InChIKeyPWIGUJJONWPJCU-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.94
Rot. Bonds8

About 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane

2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118593931) has the molecular formula C18H21F5O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118593931
Molecular FormulaC18H21F5O3
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESC=CCCc1ccc(OC(F)(F)C2OCC(F)(CCC)CO2)c(F)c1F
InChIInChI=1S/C18H21F5O3/c1-3-5-6-12-7-8-13(15(20)14(12)19)26-18(22,23)16-24-10-17(21,9-4-2)11-25-16/h3,7-8,16H,1,4-6,9-11H2,2H3
InChIKeyPWIGUJJONWPJCU-UHFFFAOYSA-N
XLogP4.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[(E)-2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]-1,2-difluoroethenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594125
2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123490034
2-[1-(4-but-3-enyl-3-fluorophenyl)-1-fluoroethoxy]-1,8,9,9,10,10-hexafluoro-7-propylphenanthrene
CID 88552789
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593950
2-[2-[4-[4-(4-butylphenyl)phenyl]-2,3-difluorophenyl]ethyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594242
1-[3-(2,3-difluoro-4-propylphenoxy)-3,3-difluoropropyl]-5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-diene
CID 121476229
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594136
2-[(4-but-3-enyl-2-fluorophenyl)methoxy]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891252
2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967578
2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118593931) is 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane is C=CCCc1ccc(OC(F)(F)C2OCC(F)(CCC)CO2)c(F)c1F.
What is the InChIKey of 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is PWIGUJJONWPJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O3/c1-3-5-6-12-7-8-13(15(20)14(12)19)26-18(22,23)16-24-10-17(21,9-4-2)11-25-16/h3,7-8,16H,1,4-6,9-11H2,2H3.
What are the key properties of 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 380.35 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enyl-2,3-difluorophenoxy)-difluoromethyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).