2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane

C23H38F2O3 — CID 20599463

IUPAC2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane
SMILESCOC1CCC(CCCOC2CCC(C3CCC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C23H38F2O3/c1-26-20-9-4-17(5-10-20)3-2-14-27-21-11-6-18(7-12-21)19-8-13-22(28-16-19)15-23(24)25/h15,17-22H,2-14,16H2,1H3
InChIKeyYONQKDBHIGMIKJ-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.12
Rot. Bonds8

About 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane

2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane (PubChem CID 20599463) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane
PubChem CID20599463
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane
SMILESCOC1CCC(CCCOC2CCC(C3CCC(C=C(F)F)OC3)CC2)CC1
InChIInChI=1S/C23H38F2O3/c1-26-20-9-4-17(5-10-20)3-2-14-27-21-11-6-18(7-12-21)19-8-13-22(28-16-19)15-23(24)25/h15,17-22H,2-14,16H2,1H3
InChIKeyYONQKDBHIGMIKJ-UHFFFAOYSA-N
XLogP6.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772
1-(2,2-Difluoroethenyl)-4-(4-octoxycyclohexyl)cyclohexane
CID 19842845
1-(2,2-Difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
CID 19842878
1-(2,2-Difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
CID 19842897
1-(2,2-Difluoroethenyl)-4-(4-nonoxycyclohexyl)cyclohexane
CID 19842902
2-(2,2-Difluoroethenyl)-5-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane (CID 20599463) is 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane is COC1CCC(CCCOC2CCC(C3CCC(C=C(F)F)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane?
The InChIKey is YONQKDBHIGMIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-26-20-9-4-17(5-10-20)3-2-14-27-21-11-6-18(7-12-21)19-8-13-22(28-16-19)15-23(24)25/h15,17-22H,2-14,16H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane?
2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane has a molecular weight of 400.55 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[4-[3-(4-methoxycyclohexyl)propoxy]cyclohexyl]oxane is sourced from PubChem (CID 20599463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).