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

C27H38F2O2 — CID 58021340

IUPAC2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
SMILESC=CC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CO1
InChIInChI=1S/C27H38F2O2/c1-3-23-14-13-22(17-31-23)20-7-5-18(6-8-20)19-9-11-21(12-10-19)24-15-16-25(30-4-2)27(29)26(24)28/h3,15-16,18-23H,1,4-14,17H2,2H3
InChIKeyQQLHLBLSDTUZML-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.42
Rot. Bonds6

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

2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane (PubChem CID 58021340) has the molecular formula C27H38F2O2 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane.

Molecular Properties

Compound Name2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
PubChem CID58021340
Molecular FormulaC27H38F2O2
Molecular Weight432.60 g/mol
Exact Mass432.28
IUPAC Name2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
SMILESC=CC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CO1
InChIInChI=1S/C27H38F2O2/c1-3-23-14-13-22(17-31-23)20-7-5-18(6-8-20)19-9-11-21(12-10-19)24-15-16-25(30-4-2)27(29)26(24)28/h3,15-16,18-23H,1,4-14,17H2,2H3
InChIKeyQQLHLBLSDTUZML-UHFFFAOYSA-N
XLogP7.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
1-[4-(4,4-dimethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 126759194
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane?
The IUPAC name of 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane (CID 58021340) is 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane.
What is the SMILES notation for 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane?
The canonical SMILES for 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane is C=CC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CO1.
What is the InChIKey of 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane?
The InChIKey is QQLHLBLSDTUZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O2/c1-3-23-14-13-22(17-31-23)20-7-5-18(6-8-20)19-9-11-21(12-10-19)24-15-16-25(30-4-2)27(29)26(24)28/h3,15-16,18-23H,1,4-14,17H2,2H3.
What are the key properties of 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane?
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane has a molecular weight of 432.60 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 58021340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).