1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene

C24H27FO — CID 23391127

IUPAC1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H27FO/c1-2-3-18-26-24-16-12-22(13-17-24)21-10-6-19(7-11-21)4-5-20-8-14-23(25)15-9-20/h6-11,14-15,22,24H,2-3,12-13,16-18H2,1H3
InChIKeyHOVCUFSGIASSQA-UHFFFAOYSA-N
MW350.48 g/mol
LogP6.07
Rot. Bonds5

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

1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 23391127) has the molecular formula C24H27FO and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID23391127
Molecular FormulaC24H27FO
Molecular Weight350.48 g/mol
Exact Mass350.20
IUPAC Name1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H27FO/c1-2-3-18-26-24-16-12-22(13-17-24)21-10-6-19(7-11-21)4-5-20-8-14-23(25)15-9-20/h6-11,14-15,22,24H,2-3,12-13,16-18H2,1H3
InChIKeyHOVCUFSGIASSQA-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene (CID 23391127) is 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene is CCCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is HOVCUFSGIASSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO/c1-2-3-18-26-24-16-12-22(13-17-24)21-10-6-19(7-11-21)4-5-20-8-14-23(25)15-9-20/h6-11,14-15,22,24H,2-3,12-13,16-18H2,1H3.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 350.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 23391127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).