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

C25H30O — CID 14847950

IUPAC1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(OCC)CC3)cc2)cc1
InChIInChI=1S/C25H30O/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26-4-2/h6-9,12-15,24-25H,3-5,16-19H2,1-2H3
InChIKeyWHWILRWULNPQJR-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.10
Rot. Bonds5

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

1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 14847950) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID14847950
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C3CCC(OCC)CC3)cc2)cc1
InChIInChI=1S/C25H30O/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26-4-2/h6-9,12-15,24-25H,3-5,16-19H2,1-2H3
InChIKeyWHWILRWULNPQJR-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.10
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-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene (CID 14847950) is 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C3CCC(OCC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is WHWILRWULNPQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O/c1-3-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26-4-2/h6-9,12-15,24-25H,3-5,16-19H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene?
1-(4-ethoxycyclohexyl)-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 346.51 g/mol, XLogP of 6.10, 5 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-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 14847950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).