2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane

C32H42F4O3 — CID 122503877

IUPAC2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane
SMILESCCCCOC1CCC(/C=C/C2CCC(C#CC3CCC(C(F)(F)Oc4cc(F)cc(F)c4)CO3)CC2)CC1
InChIInChI=1S/C32H42F4O3/c1-2-3-18-37-29-14-10-25(11-15-29)9-6-23-4-7-24(8-5-23)12-16-30-17-13-26(22-38-30)32(35,36)39-31-20-27(33)19-28(34)21-31/h6,9,19-21,23-26,29-30H,2-5,7-8,10-11,13-15,17-18,22H2,1H3/b9-6+
InChIKeyIESJAHXOCJSOCG-RMKNXTFCSA-N
MW550.68 g/mol
LogP8.47
Rot. Bonds9

About 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane

2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane (PubChem CID 122503877) has the molecular formula C32H42F4O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane.

Molecular Properties

Compound Name2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane
PubChem CID122503877
Molecular FormulaC32H42F4O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane
SMILESCCCCOC1CCC(/C=C/C2CCC(C#CC3CCC(C(F)(F)Oc4cc(F)cc(F)c4)CO3)CC2)CC1
InChIInChI=1S/C32H42F4O3/c1-2-3-18-37-29-14-10-25(11-15-29)9-6-23-4-7-24(8-5-23)12-16-30-17-13-26(22-38-30)32(35,36)39-31-20-27(33)19-28(34)21-31/h6,9,19-21,23-26,29-30H,2-5,7-8,10-11,13-15,17-18,22H2,1H3/b9-6+
InChIKeyIESJAHXOCJSOCG-RMKNXTFCSA-N
XLogP8.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2-[[4-[(E)-2-(4-propoxycyclohexyl)ethenyl]cyclohexyl]oxymethyl]oxane
CID 122503875
5-[difluoro-[4-[(E)-2-[4-(4-propoxycyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122503825
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
5-[[4-[2-[4-[difluoro-(4-propylcyclohexyl)methoxy]cyclohexyl]ethynyl]cyclohexyl]-difluoromethoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 89280449
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-hexylbenzene
CID 122502186
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123612296
1-butoxy-4-[1,1-difluoro-2-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]oxyethoxy]-2,3-difluorobenzene
CID 123371801
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
CID 122502096
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
CID 122503828

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane?
The IUPAC name of 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane (CID 122503877) is 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane.
What is the SMILES notation for 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane?
The canonical SMILES for 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane is CCCCOC1CCC(/C=C/C2CCC(C#CC3CCC(C(F)(F)Oc4cc(F)cc(F)c4)CO3)CC2)CC1.
What is the InChIKey of 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane?
The InChIKey is IESJAHXOCJSOCG-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H42F4O3/c1-2-3-18-37-29-14-10-25(11-15-29)9-6-23-4-7-24(8-5-23)12-16-30-17-13-26(22-38-30)32(35,36)39-31-20-27(33)19-28(34)21-31/h6,9,19-21,23-26,29-30H,2-5,7-8,10-11,13-15,17-18,22H2,1H3/b9-6+.
What are the key properties of 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane?
2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane has a molecular weight of 550.68 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-2-(4-butoxycyclohexyl)ethenyl]cyclohexyl]ethynyl]-5-[(3,5-difluorophenoxy)-difluoromethyl]oxane is sourced from PubChem (CID 122503877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).