1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

C26H32O — CID 14847994

IUPAC1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C3CCC(OC)CC3)cc2)cc1
InChIInChI=1S/C26H32O/c1-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(27-2)20-18-25/h7-10,13-16,25-26H,3-6,17-20H2,1-2H3
InChIKeyIWRVZSSNHFXDQH-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.49
Rot. Bonds6

About 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene

1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 14847994) has the molecular formula C26H32O and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID14847994
Molecular FormulaC26H32O
Molecular Weight360.54 g/mol
Exact Mass360.25
IUPAC Name1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C3CCC(OC)CC3)cc2)cc1
InChIInChI=1S/C26H32O/c1-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(27-2)20-18-25/h7-10,13-16,25-26H,3-6,17-20H2,1-2H3
InChIKeyIWRVZSSNHFXDQH-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.49
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-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 14847994) is 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C3CCC(OC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is IWRVZSSNHFXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O/c1-3-4-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)25-17-19-26(27-2)20-18-25/h7-10,13-16,25-26H,3-6,17-20H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene?
1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 360.54 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexyl)-4-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 14847994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).