5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane

C18H24ClFO4 — CID 22876798

IUPAC5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(c3ccc(Cl)c(F)c3)OC2)OC1
InChIInChI=1S/C18H24ClFO4/c1-2-3-4-12-8-21-18(22-9-12)14-10-23-17(24-11-14)13-5-6-15(19)16(20)7-13/h5-7,12,14,17-18H,2-4,8-11H2,1H3
InChIKeyNGMRURDELRVESQ-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.32
Rot. Bonds5

About 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane

5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane (PubChem CID 22876798) has the molecular formula C18H24ClFO4 and a molecular weight of 358.84 g/mol. Its IUPAC name is 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane
PubChem CID22876798
Molecular FormulaC18H24ClFO4
Molecular Weight358.84 g/mol
Exact Mass358.13
IUPAC Name5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(c3ccc(Cl)c(F)c3)OC2)OC1
InChIInChI=1S/C18H24ClFO4/c1-2-3-4-12-8-21-18(22-9-12)14-10-23-17(24-11-14)13-5-6-15(19)16(20)7-13/h5-7,12,14,17-18H,2-4,8-11H2,1H3
InChIKeyNGMRURDELRVESQ-UHFFFAOYSA-N
XLogP4.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane (CID 22876798) is 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane is CCCCC1COC(C2COC(c3ccc(Cl)c(F)c3)OC2)OC1.
What is the InChIKey of 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane?
The InChIKey is NGMRURDELRVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO4/c1-2-3-4-12-8-21-18(22-9-12)14-10-23-17(24-11-14)13-5-6-15(19)16(20)7-13/h5-7,12,14,17-18H,2-4,8-11H2,1H3.
What are the key properties of 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane?
5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane has a molecular weight of 358.84 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(4-chloro-3-fluorophenyl)-1,3-dioxan-5-yl]-1,3-dioxane is sourced from PubChem (CID 22876798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).