5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane

C34H50F2O2 — CID 91556430

IUPAC5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
SMILESCC=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CO2)CC1
InChIInChI=1S/C34H50F2O2/c1-3-5-23-6-8-28(9-7-23)31-20-18-29(22-38-31)26-12-10-24(11-13-26)25-14-16-27(17-15-25)30-19-21-32(37-4-2)34(36)33(30)35/h3,5,19,21,23-29,31H,4,6-18,20,22H2,1-2H3
InChIKeyXRMWCYZWTTTWIB-UHFFFAOYSA-N
MW528.77 g/mol
LogP9.62
Rot. Bonds7

About 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane

5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane (PubChem CID 91556430) has the molecular formula C34H50F2O2 and a molecular weight of 528.77 g/mol. Its IUPAC name is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
PubChem CID91556430
Molecular FormulaC34H50F2O2
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
SMILESCC=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CO2)CC1
InChIInChI=1S/C34H50F2O2/c1-3-5-23-6-8-28(9-7-23)31-20-18-29(22-38-31)26-12-10-24(11-13-26)25-14-16-27(17-15-25)30-19-21-32(37-4-2)34(36)33(30)35/h3,5,19,21,23-29,31H,4,6-18,20,22H2,1-2H3
InChIKeyXRMWCYZWTTTWIB-UHFFFAOYSA-N
XLogP9.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 59.62
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-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 58021302
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 175685885
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane?
The IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane (CID 91556430) is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane.
What is the SMILES notation for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane?
The canonical SMILES for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane is CC=CC1CCC(C2CCC(C3CCC(C4CCC(c5ccc(OCC)c(F)c5F)CC4)CC3)CO2)CC1.
What is the InChIKey of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane?
The InChIKey is XRMWCYZWTTTWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F2O2/c1-3-5-23-6-8-28(9-7-23)31-20-18-29(22-38-31)26-12-10-24(11-13-26)25-14-16-27(17-15-25)30-19-21-32(37-4-2)34(36)33(30)35/h3,5,19,21,23-29,31H,4,6-18,20,22H2,1-2H3.
What are the key properties of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane?
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane has a molecular weight of 528.77 g/mol, XLogP of 9.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane is sourced from PubChem (CID 91556430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).