1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene

C25H29F — CID 139708986

IUPAC1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29F/c1-3-20-10-14-24(15-11-20)19(2)18-23-8-6-21(7-9-23)4-5-22-12-16-25(26)17-13-22/h6-9,12-13,16-17,19-20,24H,3,10-11,14-15,18H2,1-2H3
InChIKeyOPBXAMGDIOUIHP-UHFFFAOYSA-N
MW348.51 g/mol
LogP6.62
Rot. Bonds4

About 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene

1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 139708986) has the molecular formula C25H29F and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID139708986
Molecular FormulaC25H29F
Molecular Weight348.51 g/mol
Exact Mass348.23
IUPAC Name1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C25H29F/c1-3-20-10-14-24(15-11-20)19(2)18-23-8-6-21(7-9-23)4-5-22-12-16-25(26)17-13-22/h6-9,12-13,16-17,19-20,24H,3,10-11,14-15,18H2,1-2H3
InChIKeyOPBXAMGDIOUIHP-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
CID 139708718
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708634
2-fluoro-1-[2-(4-fluorophenyl)ethynyl]-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139708613
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871
5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 139708902
2-(3,4-difluorophenyl)-5-[2-(4-ethylcyclohexyl)propyl]-1,3-difluorobenzene
CID 139708699
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
2-chloro-5-[4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorophenyl]-1,3-difluorobenzene
CID 139708610
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene (CID 139708986) is 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene is CCC1CCC(C(C)Cc2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is OPBXAMGDIOUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F/c1-3-20-10-14-24(15-11-20)19(2)18-23-8-6-21(7-9-23)4-5-22-12-16-25(26)17-13-22/h6-9,12-13,16-17,19-20,24H,3,10-11,14-15,18H2,1-2H3.
What are the key properties of 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene?
1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 348.51 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexyl)propyl]-4-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 139708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).