4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol

C25H27F3O2 — CID 143875193

IUPAC4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol
SMILESC=CCCCOc1ccc(C2CCC(/C=C/c3ccc(O)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H27F3O2/c1-2-3-4-15-30-23-14-13-21(24(27)25(23)28)18-8-5-17(6-9-18)7-10-19-11-12-20(29)16-22(19)26/h2,7,10-14,16-18,29H,1,3-6,8-9,15H2/b10-7+
InChIKeyRGCICIRUJAYHHQ-JXMROGBWSA-N
MW416.48 g/mol
LogP7.14
Rot. Bonds8

About 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol

4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol (PubChem CID 143875193) has the molecular formula C25H27F3O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol
PubChem CID143875193
Molecular FormulaC25H27F3O2
Molecular Weight416.48 g/mol
Exact Mass416.20
IUPAC Name4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol
SMILESC=CCCCOc1ccc(C2CCC(/C=C/c3ccc(O)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H27F3O2/c1-2-3-4-15-30-23-14-13-21(24(27)25(23)28)18-8-5-17(6-9-18)7-10-19-11-12-20(29)16-22(19)26/h2,7,10-14,16-18,29H,1,3-6,8-9,15H2/b10-7+
InChIKeyRGCICIRUJAYHHQ-JXMROGBWSA-N
XLogP7.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430679
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]cyclohexyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430461
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430040
1-but-3-enoxy-4-[(E)-2-[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430358
1-ethenyl-4-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 58140557
1-butoxy-4-[4-[(E)-2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89429620
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol?
The IUPAC name of 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol (CID 143875193) is 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol.
What is the SMILES notation for 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol?
The canonical SMILES for 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol is C=CCCCOc1ccc(C2CCC(/C=C/c3ccc(O)cc3F)CC2)c(F)c1F.
What is the InChIKey of 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol?
The InChIKey is RGCICIRUJAYHHQ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H27F3O2/c1-2-3-4-15-30-23-14-13-21(24(27)25(23)28)18-8-5-17(6-9-18)7-10-19-11-12-20(29)16-22(19)26/h2,7,10-14,16-18,29H,1,3-6,8-9,15H2/b10-7+.
What are the key properties of 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol?
4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol has a molecular weight of 416.48 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)cyclohexyl]ethenyl]-3-fluorophenol is sourced from PubChem (CID 143875193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).