5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane

C37H50F2O2 — CID 90890363

IUPAC5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)CC3)CC2)CO1
InChIInChI=1S/C37H50F2O2/c1-3-5-6-7-33-21-20-32(25-41-33)30-14-12-28(13-15-30)26-8-10-27(11-9-26)29-16-18-31(19-17-29)34-22-23-35(40-24-4-2)37(39)36(34)38/h3,5,16-19,22-23,26-28,30,32-33H,4,6-15,20-21,24-25H2,1-2H3
InChIKeyYJRKNGLNVWPJTA-UHFFFAOYSA-N
MW564.80 g/mol
LogP10.65
Rot. Bonds10

About 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane

5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane (PubChem CID 90890363) has the molecular formula C37H50F2O2 and a molecular weight of 564.80 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane.

Molecular Properties

Compound Name5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane
PubChem CID90890363
Molecular FormulaC37H50F2O2
Molecular Weight564.80 g/mol
Exact Mass564.38
IUPAC Name5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)CC3)CC2)CO1
InChIInChI=1S/C37H50F2O2/c1-3-5-6-7-33-21-20-32(25-41-33)30-14-12-28(13-15-30)26-8-10-27(11-9-26)29-16-18-31(19-17-29)34-22-23-35(40-24-4-2)37(39)36(34)38/h3,5,16-19,22-23,26-28,30,32-33H,4,6-15,20-21,24-25H2,1-2H3
InChIKeyYJRKNGLNVWPJTA-UHFFFAOYSA-N
XLogP10.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 510.65
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-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
CID 91216721
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-2-pent-3-enyloxane
CID 90801005
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
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 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane?
The IUPAC name of 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane (CID 90890363) is 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane.
What is the SMILES notation for 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane?
The canonical SMILES for 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane is CC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane?
The InChIKey is YJRKNGLNVWPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50F2O2/c1-3-5-6-7-33-21-20-32(25-41-33)30-14-12-28(13-15-30)26-8-10-27(11-9-26)29-16-18-31(19-17-29)34-22-23-35(40-24-4-2)37(39)36(34)38/h3,5,16-19,22-23,26-28,30,32-33H,4,6-15,20-21,24-25H2,1-2H3.
What are the key properties of 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane?
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane has a molecular weight of 564.80 g/mol, XLogP of 10.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane is sourced from PubChem (CID 90890363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).