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

C23H26O — CID 14847948

IUPAC1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H26O/c1-3-24-23-16-14-22(15-17-23)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-13,22-23H,3,14-17H2,1-2H3
InChIKeyXVCJANUOCTVYSC-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.46
Rot. Bonds3

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

1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 14847948) has the molecular formula C23H26O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID14847948
Molecular FormulaC23H26O
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C23H26O/c1-3-24-23-16-14-22(15-17-23)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-13,22-23H,3,14-17H2,1-2H3
InChIKeyXVCJANUOCTVYSC-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.46
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-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene (CID 14847948) is 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene is CCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is XVCJANUOCTVYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O/c1-3-24-23-16-14-22(15-17-23)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-13,22-23H,3,14-17H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
1-(4-ethoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 318.46 g/mol, XLogP of 5.46, 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-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 14847948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).