2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane

C17H25ClO2 — CID 20656665

IUPAC2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(CCc2ccc(Cl)cc2)OC1
InChIInChI=1S/C17H25ClO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h6-7,9-10,15,17H,2-5,8,11-13H2,1H3
InChIKeyIUUKOAYQJFMMLM-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane

2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane (PubChem CID 20656665) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
PubChem CID20656665
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(CCc2ccc(Cl)cc2)OC1
InChIInChI=1S/C17H25ClO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h6-7,9-10,15,17H,2-5,8,11-13H2,1H3
InChIKeyIUUKOAYQJFMMLM-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
CID 19821352
2-(4-chlorophenyl)-5-octyloxane
CID 21247604
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane (CID 20656665) is 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(CCc2ccc(Cl)cc2)OC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The InChIKey is IUUKOAYQJFMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h6-7,9-10,15,17H,2-5,8,11-13H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane?
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane has a molecular weight of 296.84 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 20656665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).