2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

C23H31F3O2 — CID 118594074

IUPAC2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(/C=C/c3ccc(CC)c(F)c3F)CC2)OC1
InChIInChI=1S/C23H31F3O2/c1-3-13-23(26)14-27-22(28-15-23)19-9-6-16(7-10-19)5-8-18-12-11-17(4-2)20(24)21(18)25/h5,8,11-12,16,19,22H,3-4,6-7,9-10,13-15H2,1-2H3/b8-5+
InChIKeyBRPABPZPWZOGHA-VMPITWQZSA-N
MW396.49 g/mol
LogP6.23
Rot. Bonds6

About 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594074) has the molecular formula C23H31F3O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594074
Molecular FormulaC23H31F3O2
Molecular Weight396.49 g/mol
Exact Mass396.23
IUPAC Name2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(/C=C/c3ccc(CC)c(F)c3F)CC2)OC1
InChIInChI=1S/C23H31F3O2/c1-3-13-23(26)14-27-22(28-15-23)19-9-6-16(7-10-19)5-8-18-12-11-17(4-2)20(24)21(18)25/h5,8,11-12,16,19,22H,3-4,6-7,9-10,13-15H2,1-2H3/b8-5+
InChIKeyBRPABPZPWZOGHA-VMPITWQZSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593950
1-ethyl-2,3-difluoro-4-[(E)-2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]ethenyl]benzene
CID 58141399
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
2-[4-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohexyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594220
2-[4-[(E)-2-(4-ethylphenyl)ethenyl]cyclohexen-1-yl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594067
2-[4-[2-[2-(difluoromethyl)-3-fluoro-4-methylphenyl]ethenyl]cyclohexyl]-5-propyloxane
CID 123640258
2,3-difluoro-1-(4-methylcyclohex-2-en-1-yl)-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 139334416
1-[(E)-2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-pentylbenzene
CID 58141647
1-[(E)-2-cyclopropylethenyl]-4-cyclopropyloxy-2,3-difluorobenzene
CID 152846017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594074) is 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2CCC(/C=C/c3ccc(CC)c(F)c3F)CC2)OC1.
What is the InChIKey of 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is BRPABPZPWZOGHA-VMPITWQZSA-N. The full InChI is InChI=1S/C23H31F3O2/c1-3-13-23(26)14-27-22(28-15-23)19-9-6-16(7-10-19)5-8-18-12-11-17(4-2)20(24)21(18)25/h5,8,11-12,16,19,22H,3-4,6-7,9-10,13-15H2,1-2H3/b8-5+.
What are the key properties of 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 396.49 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-ethyl-2,3-difluorophenyl)ethenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).