2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane

C18H22ClFO2 — CID 19019249

IUPAC2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(c3ccc(Cl)c(F)c3)OC2)CC1
InChIInChI=1S/C18H22ClFO2/c1-2-12-3-5-13(6-4-12)15-10-21-18(22-11-15)14-7-8-16(19)17(20)9-14/h2,7-9,12-13,15,18H,1,3-6,10-11H2
InChIKeyZVVQHDXLSOUHTE-UHFFFAOYSA-N
MW324.82 g/mol
LogP5.13
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane

2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane (PubChem CID 19019249) has the molecular formula C18H22ClFO2 and a molecular weight of 324.82 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane
PubChem CID19019249
Molecular FormulaC18H22ClFO2
Molecular Weight324.82 g/mol
Exact Mass324.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(c3ccc(Cl)c(F)c3)OC2)CC1
InChIInChI=1S/C18H22ClFO2/c1-2-12-3-5-13(6-4-12)15-10-21-18(22-11-15)14-7-8-16(19)17(20)9-14/h2,7-9,12-13,15,18H,1,3-6,10-11H2
InChIKeyZVVQHDXLSOUHTE-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.82
LogP ≤ 55.13
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-chlorophenyl)-
CID 252517
Orthobenzoic acid, p-chloro-, cyclic ester with 2-sec-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175715
Orthobenzoic acid, p-chloro-, cyclic ester with 2-cyclopentyl-2-(hydroxymethyl)-1,3-propanediol
CID 175717
Orthobenzoic acid, p-chloro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175718
Orthobenzoic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-phenyl-1,3-propanediol
CID 175719
Orthobenzoic acid, p-chloro-, cyclic ester with 2-(hydroxymethyl)-2-isopropyl-1,3-propanediol
CID 175713
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
3-Methyl-2-(p-chlorophenyl)butyl pentafluorobenzyl ether
CID 21604656
1,3-Dioxane, 4-(4-chlorophenyl)-
CID 10888898
4-Chlorobenzyl tetrahydropyranyl ether
CID 11831137
2-(2,4-Dichlorophenyl)-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 4144347
(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154714467

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane (CID 19019249) is 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane is C=CC1CCC(C2COC(c3ccc(Cl)c(F)c3)OC2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The InChIKey is ZVVQHDXLSOUHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFO2/c1-2-12-3-5-13(6-4-12)15-10-21-18(22-11-15)14-7-8-16(19)17(20)9-14/h2,7-9,12-13,15,18H,1,3-6,10-11H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane?
2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane has a molecular weight of 324.82 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-(4-ethenylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 19019249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).