2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane

C27H34F2O3 — CID 118594158

IUPAC2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)cc2)OC1
InChIInChI=1S/C27H34F2O3/c1-3-15-27(29)17-31-26(32-18-27)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-25(30-4-2)24(28)16-23/h9-14,16,19,21,26H,3-8,15,17-18H2,1-2H3
InChIKeyODYYOGRYHFVAPI-UHFFFAOYSA-N
MW444.56 g/mol
LogP7.22
Rot. Bonds7

About 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594158) has the molecular formula C27H34F2O3 and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594158
Molecular FormulaC27H34F2O3
Molecular Weight444.56 g/mol
Exact Mass444.25
IUPAC Name2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)cc2)OC1
InChIInChI=1S/C27H34F2O3/c1-3-15-27(29)17-31-26(32-18-27)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-25(30-4-2)24(28)16-23/h9-14,16,19,21,26H,3-8,15,17-18H2,1-2H3
InChIKeyODYYOGRYHFVAPI-UHFFFAOYSA-N
XLogP7.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594158) is 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is ODYYOGRYHFVAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O3/c1-3-15-27(29)17-31-26(32-18-27)22-11-9-20(10-12-22)19-5-7-21(8-6-19)23-13-14-25(30-4-2)24(28)16-23/h9-14,16,19,21,26H,3-8,15,17-18H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 444.56 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).