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

C22H23FO — CID 23391131

IUPAC1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H23FO/c1-2-24-22-15-11-20(12-16-22)19-9-5-17(6-10-19)3-4-18-7-13-21(23)14-8-18/h5-10,13-14,20,22H,2,11-12,15-16H2,1H3
InChIKeySJZDFJRWXJMFFJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP5.29
Rot. Bonds3

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

1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 23391131) has the molecular formula C22H23FO and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID23391131
Molecular FormulaC22H23FO
Molecular Weight322.42 g/mol
Exact Mass322.17
IUPAC Name1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H23FO/c1-2-24-22-15-11-20(12-16-22)19-9-5-17(6-10-19)3-4-18-7-13-21(23)14-8-18/h5-10,13-14,20,22H,2,11-12,15-16H2,1H3
InChIKeySJZDFJRWXJMFFJ-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene (CID 23391131) is 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene is CCOC1CCC(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is SJZDFJRWXJMFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO/c1-2-24-22-15-11-20(12-16-22)19-9-5-17(6-10-19)3-4-18-7-13-21(23)14-8-18/h5-10,13-14,20,22H,2,11-12,15-16H2,1H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene?
1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 322.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-4-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 23391131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).