2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane

C19H26F2O2 — CID 20599688

IUPAC2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(CCC=C(F)F)cc2)OC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-6-16-13-22-19(23-14-16)17-11-9-15(10-12-17)7-5-8-18(20)21/h8-12,16,19H,2-7,13-14H2,1H3
InChIKeyLNCNMWNWLWKNSI-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.64
Rot. Bonds8

About 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane

2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane (PubChem CID 20599688) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
PubChem CID20599688
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(CCC=C(F)F)cc2)OC1
InChIInChI=1S/C19H26F2O2/c1-2-3-4-6-16-13-22-19(23-14-16)17-11-9-15(10-12-17)7-5-8-18(20)21/h8-12,16,19H,2-7,13-14H2,1H3
InChIKeyLNCNMWNWLWKNSI-UHFFFAOYSA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane 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

2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599505
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane (CID 20599688) is 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(CCC=C(F)F)cc2)OC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane?
The InChIKey is LNCNMWNWLWKNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-2-3-4-6-16-13-22-19(23-14-16)17-11-9-15(10-12-17)7-5-8-18(20)21/h8-12,16,19H,2-7,13-14H2,1H3.
What are the key properties of 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane?
2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 324.41 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 20599688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).