5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane

C34H38F2O2 — CID 58021212

IUPAC5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3)CO2)CC1
InChIInChI=1S/C34H38F2O2/c1-3-21-37-32-20-18-30(33(35)34(32)36)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-17-19-31(38-22-29)28-7-5-23(4-2)6-8-28/h4,9-16,18,20,23,28-29,31H,2-3,5-8,17,19,21-22H2,1H3
InChIKeyDFRTYTFAPAVSFG-UHFFFAOYSA-N
MW516.67 g/mol
LogP9.34
Rot. Bonds8

About 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane (PubChem CID 58021212) has the molecular formula C34H38F2O2 and a molecular weight of 516.67 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
PubChem CID58021212
Molecular FormulaC34H38F2O2
Molecular Weight516.67 g/mol
Exact Mass516.28
IUPAC Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
SMILESC=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3)CO2)CC1
InChIInChI=1S/C34H38F2O2/c1-3-21-37-32-20-18-30(33(35)34(32)36)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-17-19-31(38-22-29)28-7-5-23(4-2)6-8-28/h4,9-16,18,20,23,28-29,31H,2-3,5-8,17,19,21-22H2,1H3
InChIKeyDFRTYTFAPAVSFG-UHFFFAOYSA-N
XLogP9.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 59.34
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

1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
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-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane (CID 58021212) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane is C=CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3)CO2)CC1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane?
The InChIKey is DFRTYTFAPAVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2O2/c1-3-21-37-32-20-18-30(33(35)34(32)36)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-17-19-31(38-22-29)28-7-5-23(4-2)6-8-28/h4,9-16,18,20,23,28-29,31H,2-3,5-8,17,19,21-22H2,1H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane?
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane has a molecular weight of 516.67 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane is sourced from PubChem (CID 58021212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).