5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane

C35H46F2O2 — CID 58021374

IUPAC5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CC3)OC2)CC1
InChIInChI=1S/C35H46F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-12,15-16,20,22,24,26-27,29-30,32H,1,4-10,13-14,17-19,21,23H2,2H3
InChIKeyVBRIYJVZHYAUJP-UHFFFAOYSA-N
MW536.75 g/mol
LogP9.87
Rot. Bonds9

About 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane

5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane (PubChem CID 58021374) has the molecular formula C35H46F2O2 and a molecular weight of 536.75 g/mol. Its IUPAC name is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
PubChem CID58021374
Molecular FormulaC35H46F2O2
Molecular Weight536.75 g/mol
Exact Mass536.35
IUPAC Name5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CC3)OC2)CC1
InChIInChI=1S/C35H46F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-12,15-16,20,22,24,26-27,29-30,32H,1,4-10,13-14,17-19,21,23H2,2H3
InChIKeyVBRIYJVZHYAUJP-UHFFFAOYSA-N
XLogP9.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 59.87
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-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
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
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
CID 91216721
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]-2-(4-ethenylcyclohexyl)oxane
CID 58021212
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane?
The IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane (CID 58021374) is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane.
What is the SMILES notation for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane?
The canonical SMILES for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane is C=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CC3)OC2)CC1.
What is the InChIKey of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane?
The InChIKey is VBRIYJVZHYAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-12,15-16,20,22,24,26-27,29-30,32H,1,4-10,13-14,17-19,21,23H2,2H3.
What are the key properties of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane?
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane has a molecular weight of 536.75 g/mol, XLogP of 9.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane is sourced from PubChem (CID 58021374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).