5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane

C25H36F2O2 — CID 58021257

IUPAC5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(OCCCC)c(F)c3F)CC2)OC1
InChIInChI=1S/C25H36F2O2/c1-3-5-7-18-8-14-22(29-17-18)20-11-9-19(10-12-20)21-13-15-23(25(27)24(21)26)28-16-6-4-2/h3,13,15,18-20,22H,1,4-12,14,16-17H2,2H3
InChIKeyOROBZYGXLTXICO-UHFFFAOYSA-N
MW406.56 g/mol
LogP7.18
Rot. Bonds9

About 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane

5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane (PubChem CID 58021257) has the molecular formula C25H36F2O2 and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
PubChem CID58021257
Molecular FormulaC25H36F2O2
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(OCCCC)c(F)c3F)CC2)OC1
InChIInChI=1S/C25H36F2O2/c1-3-5-7-18-8-14-22(29-17-18)20-11-9-19(10-12-20)21-13-15-23(25(27)24(21)26)28-16-6-4-2/h3,13,15,18-20,22H,1,4-12,14,16-17H2,2H3
InChIKeyOROBZYGXLTXICO-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
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
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
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-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The IUPAC name of 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane (CID 58021257) is 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The canonical SMILES for 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane is C=CCCC1CCC(C2CCC(c3ccc(OCCCC)c(F)c3F)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane?
The InChIKey is OROBZYGXLTXICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O2/c1-3-5-7-18-8-14-22(29-17-18)20-11-9-19(10-12-20)21-13-15-23(25(27)24(21)26)28-16-6-4-2/h3,13,15,18-20,22H,1,4-12,14,16-17H2,2H3.
What are the key properties of 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane?
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane has a molecular weight of 406.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane is sourced from PubChem (CID 58021257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).