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

C33H36F2O2 — CID 58021231

IUPAC5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1
InChIInChI=1S/C33H36F2O2/c1-3-22-5-7-25(8-6-22)28-17-19-30(37-21-28)27-15-11-24(12-16-27)23-9-13-26(14-10-23)29-18-20-31(36-4-2)33(35)32(29)34/h3,9-16,18,20,22,25,28,30H,1,4-8,17,19,21H2,2H3
InChIKeyOWOVVLOXHNNESD-UHFFFAOYSA-N
MW502.65 g/mol
LogP9.16
Rot. Bonds7

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

5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane (PubChem CID 58021231) has the molecular formula C33H36F2O2 and a molecular weight of 502.65 g/mol. Its IUPAC name is 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane.

Molecular Properties

Compound Name5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
PubChem CID58021231
Molecular FormulaC33H36F2O2
Molecular Weight502.65 g/mol
Exact Mass502.27
IUPAC Name5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1
InChIInChI=1S/C33H36F2O2/c1-3-22-5-7-25(8-6-22)28-17-19-30(37-21-28)27-15-11-24(12-16-27)23-9-13-26(14-10-23)29-18-20-31(36-4-2)33(35)32(29)34/h3,9-16,18,20,22,25,28,30H,1,4-8,17,19,21H2,2H3
InChIKeyOWOVVLOXHNNESD-UHFFFAOYSA-N
XLogP9.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
CID 58021212
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021374
2-(4-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2-[4-[4-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
CID 88957907
5-ethenyl-2-[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]oxane
CID 126765337
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The IUPAC name of 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane (CID 58021231) is 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane.
What is the SMILES notation for 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The canonical SMILES for 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1.
What is the InChIKey of 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The InChIKey is OWOVVLOXHNNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2O2/c1-3-22-5-7-25(8-6-22)28-17-19-30(37-21-28)27-15-11-24(12-16-27)23-9-13-26(14-10-23)29-18-20-31(36-4-2)33(35)32(29)34/h3,9-16,18,20,22,25,28,30H,1,4-8,17,19,21H2,2H3.
What are the key properties of 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane has a molecular weight of 502.65 g/mol, XLogP of 9.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane is sourced from PubChem (CID 58021231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).