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

C25H30O — CID 14847962

IUPAC1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C25H30O/c1-3-4-19-26-25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-9-21-7-5-20(2)6-8-21/h5-8,11-14,24-25H,3-4,15-19H2,1-2H3
InChIKeyOOIMNCMXQCZXDB-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.24
Rot. Bonds5

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

1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 14847962) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID14847962
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCCCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C25H30O/c1-3-4-19-26-25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-9-21-7-5-20(2)6-8-21/h5-8,11-14,24-25H,3-4,15-19H2,1-2H3
InChIKeyOOIMNCMXQCZXDB-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
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-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene (CID 14847962) is 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene is CCCCOC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is OOIMNCMXQCZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O/c1-3-4-19-26-25-17-15-24(16-18-25)23-13-11-22(12-14-23)10-9-21-7-5-20(2)6-8-21/h5-8,11-14,24-25H,3-4,15-19H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene?
1-(4-butoxycyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 346.51 g/mol, XLogP of 6.24, 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-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 14847962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).