5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane

C27H40F2O3 — CID 67968714

IUPAC5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(c3ccc(C4CCC(CCC)OC4)c(F)c3F)CO2)CC1
InChIInChI=1S/C27H40F2O3/c1-3-5-18-7-9-19(10-8-18)27-31-16-21(17-32-27)24-14-13-23(25(28)26(24)29)20-11-12-22(6-4-2)30-15-20/h13-14,18-22,27H,3-12,15-17H2,1-2H3
InChIKeyFYWJARCDHXPUSH-UHFFFAOYSA-N
MW450.61 g/mol
LogP7.09
Rot. Bonds7

About 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane

5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 67968714) has the molecular formula C27H40F2O3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID67968714
Molecular FormulaC27H40F2O3
Molecular Weight450.61 g/mol
Exact Mass450.29
IUPAC Name5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(c3ccc(C4CCC(CCC)OC4)c(F)c3F)CO2)CC1
InChIInChI=1S/C27H40F2O3/c1-3-5-18-7-9-19(10-8-18)27-31-16-21(17-32-27)24-14-13-23(25(28)26(24)29)20-11-12-22(6-4-2)30-15-20/h13-14,18-22,27H,3-12,15-17H2,1-2H3
InChIKeyFYWJARCDHXPUSH-UHFFFAOYSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-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

5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylcyclohexyl)ethyl]oxane
CID 21337869
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
5-[5-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]oxan-2-yl]-2-ethylpyrimidine
CID 67968630
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-pentylcyclohexyl)pyridine
CID 67968718
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535518
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane (CID 67968714) is 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2OCC(c3ccc(C4CCC(CCC)OC4)c(F)c3F)CO2)CC1.
What is the InChIKey of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is FYWJARCDHXPUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O3/c1-3-5-18-7-9-19(10-8-18)27-31-16-21(17-32-27)24-14-13-23(25(28)26(24)29)20-11-12-22(6-4-2)30-15-20/h13-14,18-22,27H,3-12,15-17H2,1-2H3.
What are the key properties of 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 450.61 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 67968714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).