1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene

C26H32O — CID 23391128

IUPAC1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C26H32O/c1-3-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27-4-2/h11-14,17-21,24H,3-6,9-10,15-16H2,1-2H3
InChIKeyCSISUZCVJCNCFG-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.95
Rot. Bonds6

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

1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene (PubChem CID 23391128) has the molecular formula C26H32O and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
PubChem CID23391128
Molecular FormulaC26H32O
Molecular Weight360.54 g/mol
Exact Mass360.25
IUPAC Name1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)cc3)cc2)CC1
InChIInChI=1S/C26H32O/c1-3-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27-4-2/h11-14,17-21,24H,3-6,9-10,15-16H2,1-2H3
InChIKeyCSISUZCVJCNCFG-UHFFFAOYSA-N
XLogP6.95
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 ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)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-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene (CID 23391128) is 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene is CCCCC1CCC(c2ccc(C#Cc3ccc(OCC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
The InChIKey is CSISUZCVJCNCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O/c1-3-5-6-21-9-15-24(16-10-21)25-17-11-22(12-18-25)7-8-23-13-19-26(20-14-23)27-4-2/h11-14,17-21,24H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene?
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene has a molecular weight of 360.54 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 23391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).