2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane

C37H56F2O2 — CID 58021362

IUPAC2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCCC)c(F)c5F)CC4)CC3)CC2)OC1
InChIInChI=1S/C37H56F2O2/c1-3-5-6-7-26-8-22-34(41-25-26)32-19-15-30(16-20-32)28-11-9-27(10-12-28)29-13-17-31(18-14-29)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,21,23,26-32,34H,4,6-20,22,24-25H2,1-2H3/b5-3+
InChIKeyQSMQWYZEPRIYQB-HWKANZROSA-N
MW570.85 g/mol
LogP10.79
Rot. Bonds10

About 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane

2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane (PubChem CID 58021362) has the molecular formula C37H56F2O2 and a molecular weight of 570.85 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
PubChem CID58021362
Molecular FormulaC37H56F2O2
Molecular Weight570.85 g/mol
Exact Mass570.42
IUPAC Name2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCCC)c(F)c5F)CC4)CC3)CC2)OC1
InChIInChI=1S/C37H56F2O2/c1-3-5-6-7-26-8-22-34(41-25-26)32-19-15-30(16-20-32)28-11-9-27(10-12-28)29-13-17-31(18-14-29)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,21,23,26-32,34H,4,6-20,22,24-25H2,1-2H3/b5-3+
InChIKeyQSMQWYZEPRIYQB-HWKANZROSA-N
XLogP10.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.85
LogP ≤ 510.79
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

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
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
CID 154607209
2-(4-ethoxy-2,3-difluorophenyl)-5-[(E)-pent-3-enyl]oxane
CID 176777875
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 160550252

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane?
The IUPAC name of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane (CID 58021362) is 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCCC)c(F)c5F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane?
The InChIKey is QSMQWYZEPRIYQB-HWKANZROSA-N. The full InChI is InChI=1S/C37H56F2O2/c1-3-5-6-7-26-8-22-34(41-25-26)32-19-15-30(16-20-32)28-11-9-27(10-12-28)29-13-17-31(18-14-29)33-21-23-35(40-24-4-2)37(39)36(33)38/h3,5,21,23,26-32,34H,4,6-20,22,24-25H2,1-2H3/b5-3+.
What are the key properties of 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane?
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane has a molecular weight of 570.85 g/mol, XLogP of 10.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 58021362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).