5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane

C28H42F2O4 — CID 67968478

IUPAC5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(c4ccc(OCC)c(F)c4F)CO3)CO2)CC1
InChIInChI=1S/C28H42F2O4/c1-3-5-6-7-19-8-10-20(11-9-19)24-14-12-21(16-32-24)28-33-17-22(18-34-28)23-13-15-25(31-4-2)27(30)26(23)29/h13,15,19-22,24,28H,3-12,14,16-18H2,1-2H3
InChIKeyCIRQONMMXSJKMM-UHFFFAOYSA-N
MW480.64 g/mol
LogP7.00
Rot. Bonds9

About 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane

5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane (PubChem CID 67968478) has the molecular formula C28H42F2O4 and a molecular weight of 480.64 g/mol. Its IUPAC name is 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
PubChem CID67968478
Molecular FormulaC28H42F2O4
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(c4ccc(OCC)c(F)c4F)CO3)CO2)CC1
InChIInChI=1S/C28H42F2O4/c1-3-5-6-7-19-8-10-20(11-9-19)24-14-12-21(16-32-24)28-33-17-22(18-34-28)23-13-15-25(31-4-2)27(30)26(23)29/h13,15,19-22,24,28H,3-12,14,16-18H2,1-2H3
InChIKeyCIRQONMMXSJKMM-UHFFFAOYSA-N
XLogP7.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane with MolForge

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Related Compounds

(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane?
The IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane (CID 67968478) is 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane.
What is the SMILES notation for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane?
The canonical SMILES for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane is CCCCCC1CCC(C2CCC(C3OCC(c4ccc(OCC)c(F)c4F)CO3)CO2)CC1.
What is the InChIKey of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane?
The InChIKey is CIRQONMMXSJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2O4/c1-3-5-6-7-19-8-10-20(11-9-19)24-14-12-21(16-32-24)28-33-17-22(18-34-28)23-13-15-25(31-4-2)27(30)26(23)29/h13,15,19-22,24,28H,3-12,14,16-18H2,1-2H3.
What are the key properties of 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane?
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane has a molecular weight of 480.64 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane is sourced from PubChem (CID 67968478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).