1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene

C26H32O — CID 19985066

IUPAC1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C26H32O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-4-2/h7-10,17-20,23-24H,3-6,13-16H2,1-2H3
InChIKeyJHXDGXILVXXLDP-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.75
Rot. Bonds6

About 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19985066) has the molecular formula C26H32O and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19985066
Molecular FormulaC26H32O
Molecular Weight360.54 g/mol
Exact Mass360.25
IUPAC Name1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCc1ccc(C#CC2CCC(c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C26H32O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-4-2/h7-10,17-20,23-24H,3-6,13-16H2,1-2H3
InChIKeyJHXDGXILVXXLDP-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene 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

1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-ethoxy-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]benzene
CID 19984146
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene (CID 19985066) is 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene is CCCCc1ccc(C#CC2CCC(c3ccc(OCC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is JHXDGXILVXXLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)27-4-2/h7-10,17-20,23-24H,3-6,13-16H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 360.54 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19985066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).