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

C28H40F2O2 — CID 58021249

IUPAC5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-16-14-23(18-32-25)24-15-17-26(31-4-2)28(30)27(24)29/h3,5,15,17,19-23,25H,4,6-14,16,18H2,1-2H3/b5-3+
InChIKeyPAGCQKPCGDSGIZ-HWKANZROSA-N
MW446.62 g/mol
LogP7.82
Rot. Bonds6

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

5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane (PubChem CID 58021249) has the molecular formula C28H40F2O2 and a molecular weight of 446.62 g/mol. Its IUPAC name is 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
PubChem CID58021249
Molecular FormulaC28H40F2O2
Molecular Weight446.62 g/mol
Exact Mass446.30
IUPAC Name5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C28H40F2O2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-16-14-23(18-32-25)24-15-17-26(31-4-2)28(30)27(24)29/h3,5,15,17,19-23,25H,4,6-14,16,18H2,1-2H3/b5-3+
InChIKeyPAGCQKPCGDSGIZ-HWKANZROSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 57.82
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-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
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
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-prop-1-enyloxane
CID 91046335
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
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
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
CID 20621795
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane?
The IUPAC name of 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane (CID 58021249) is 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane.
What is the SMILES notation for 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane?
The canonical SMILES for 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane is C/C=C/C1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)CC2)CC1.
What is the InChIKey of 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane?
The InChIKey is PAGCQKPCGDSGIZ-HWKANZROSA-N. The full InChI is InChI=1S/C28H40F2O2/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)25-16-14-23(18-32-25)24-15-17-26(31-4-2)28(30)27(24)29/h3,5,15,17,19-23,25H,4,6-14,16,18H2,1-2H3/b5-3+.
What are the key properties of 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane?
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane has a molecular weight of 446.62 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 58021249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).