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

C29H34F4O2 — CID 58535498

IUPAC2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
SMILESC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CC1
InChIInChI=1S/C29H34F4O2/c1-3-18-5-9-20(10-6-18)24-15-8-19(17-35-24)7-11-21-12-13-22(27(31)26(21)30)23-14-16-25(34-4-2)29(33)28(23)32/h3,12-14,16,18-20,24H,1,4-11,15,17H2,2H3
InChIKeyCGHOJEBTRHAEEC-UHFFFAOYSA-N
MW490.58 g/mol
LogP8.03
Rot. Bonds8

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

2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane (PubChem CID 58535498) has the molecular formula C29H34F4O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane.

Molecular Properties

Compound Name2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
PubChem CID58535498
Molecular FormulaC29H34F4O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
SMILESC=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CC1
InChIInChI=1S/C29H34F4O2/c1-3-18-5-9-20(10-6-18)24-15-8-19(17-35-24)7-11-21-12-13-22(27(31)26(21)30)23-14-16-25(34-4-2)29(33)28(23)32/h3,12-14,16,18-20,24H,1,4-11,15,17H2,2H3
InChIKeyCGHOJEBTRHAEEC-UHFFFAOYSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 58.03
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-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
CID 58535399
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(6-prop-1-enyloxan-3-yl)oxane
CID 76816007
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519
5-but-3-enyl-2-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535707
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
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
CID 58021212

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane?
The IUPAC name of 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane (CID 58535498) is 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane.
What is the SMILES notation for 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane?
The canonical SMILES for 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane is C=CC1CCC(C2CCC(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)CC1.
What is the InChIKey of 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane?
The InChIKey is CGHOJEBTRHAEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4O2/c1-3-18-5-9-20(10-6-18)24-15-8-19(17-35-24)7-11-21-12-13-22(27(31)26(21)30)23-14-16-25(34-4-2)29(33)28(23)32/h3,12-14,16,18-20,24H,1,4-11,15,17H2,2H3.
What are the key properties of 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane?
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane has a molecular weight of 490.58 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane is sourced from PubChem (CID 58535498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).