5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane

C33H48F2O2 — CID 58021165

IUPAC5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
SMILESC=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)OC3)CC2)CC1
InChIInChI=1S/C33H48F2O2/c1-3-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-19-30(37-21-28)27-15-13-26(14-16-27)29-18-20-31(36-4-2)33(35)32(29)34/h3,18,20,22-28,30H,1,4-17,19,21H2,2H3
InChIKeyYZQHSRRWAQKOOV-UHFFFAOYSA-N
MW514.74 g/mol
LogP9.23
Rot. Bonds7

About 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane

5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane (PubChem CID 58021165) has the molecular formula C33H48F2O2 and a molecular weight of 514.74 g/mol. Its IUPAC name is 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
PubChem CID58021165
Molecular FormulaC33H48F2O2
Molecular Weight514.74 g/mol
Exact Mass514.36
IUPAC Name5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
SMILESC=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)OC3)CC2)CC1
InChIInChI=1S/C33H48F2O2/c1-3-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-19-30(37-21-28)27-15-13-26(14-16-27)29-18-20-31(36-4-2)33(35)32(29)34/h3,18,20,22-28,30H,1,4-17,19,21H2,2H3
InChIKeyYZQHSRRWAQKOOV-UHFFFAOYSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane with MolForge

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Related Compounds

5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
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
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 163533849

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The IUPAC name of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane (CID 58021165) is 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The canonical SMILES for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane is C=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)OC3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The InChIKey is YZQHSRRWAQKOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2O2/c1-3-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-19-30(37-21-28)27-15-13-26(14-16-27)29-18-20-31(36-4-2)33(35)32(29)34/h3,18,20,22-28,30H,1,4-17,19,21H2,2H3.
What are the key properties of 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane?
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane has a molecular weight of 514.74 g/mol, XLogP of 9.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane is sourced from PubChem (CID 58021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).