2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane

C21H22F2O2 — CID 19019254

IUPAC2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C21H22F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+
InChIKeyWPQWUHGNQJOBCA-SNAWJCMRSA-N
MW344.40 g/mol
LogP5.65
Rot. Bonds5

About 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane

2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 19019254) has the molecular formula C21H22F2O2 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
PubChem CID19019254
Molecular FormulaC21H22F2O2
Molecular Weight344.40 g/mol
Exact Mass344.16
IUPAC Name2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C21H22F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+
InChIKeyWPQWUHGNQJOBCA-SNAWJCMRSA-N
XLogP5.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.65
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

1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
1,1-Dibenzyloxy-2-phenylethane
CID 95980
2,4,6-Triphenyl-1,3-dioxane
CID 568919
Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
Benzene, 1,1'-(ethylidenebis(oxymethylene))bis-
CID 90160
3,6-Bis(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
CID 25256859
3-(4-Methylphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
CID 25256863
3-(4-Ethylphenyl)-6-(4-propan-2-ylphenyl)-1,2,4,5-tetraoxane
CID 45267297
3-(4-Propan-2-ylphenyl)-6-(4-propylphenyl)-1,2,4,5-tetraoxane
CID 45270723
3,9-Bis(4-methylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 748575
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (CID 19019254) is 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The InChIKey is WPQWUHGNQJOBCA-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H22F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-12,15,21H,2-3,13-14H2,1H3/b5-4+.
What are the key properties of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 344.40 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 19019254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).