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

C27H39ClF2O3 — CID 118594220

IUPAC2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(C3CCC(c4ccc(OCC)c(Cl)c4F)CC3)CC2)OC1
InChIInChI=1S/C27H39ClF2O3/c1-3-15-27(30)16-32-26(33-17-27)21-11-7-19(8-12-21)18-5-9-20(10-6-18)22-13-14-23(31-4-2)24(28)25(22)29/h13-14,18-21,26H,3-12,15-17H2,1-2H3
InChIKeyHKUMIRGAMZHHND-UHFFFAOYSA-N
MW485.06 g/mol
LogP7.84
Rot. Bonds7

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

2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594220) has the molecular formula C27H39ClF2O3 and a molecular weight of 485.06 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594220
Molecular FormulaC27H39ClF2O3
Molecular Weight485.06 g/mol
Exact Mass484.26
IUPAC Name2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(C3CCC(c4ccc(OCC)c(Cl)c4F)CC3)CC2)OC1
InChIInChI=1S/C27H39ClF2O3/c1-3-15-27(30)16-32-26(33-17-27)21-11-7-19(8-12-21)18-5-9-20(10-6-18)22-13-14-23(31-4-2)24(28)25(22)29/h13-14,18-21,26H,3-12,15-17H2,1-2H3
InChIKeyHKUMIRGAMZHHND-UHFFFAOYSA-N
XLogP7.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.06
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593950
2-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594136
2-[4-[2-[4-(4-but-3-enyl-2,3-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 123490034
2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
1-ethoxy-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-3,3-difluorocyclohexyl]-2,3-difluorobenzene
CID 130261604
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594220) is 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2CCC(C3CCC(c4ccc(OCC)c(Cl)c4F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is HKUMIRGAMZHHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClF2O3/c1-3-15-27(30)16-32-26(33-17-27)21-11-7-19(8-12-21)18-5-9-20(10-6-18)22-13-14-23(31-4-2)24(28)25(22)29/h13-14,18-21,26H,3-12,15-17H2,1-2H3.
What are the key properties of 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 485.06 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).