1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene

C22H24O — CID 19984230

IUPAC1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
SMILESCOc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H24O/c1-17-3-11-20(12-4-17)21-13-7-18(8-14-21)5-6-19-9-15-22(23-2)16-10-19/h3-4,9-12,15-16,18,21H,7-8,13-14H2,1-2H3
InChIKeyLKSHXMDDIUBLTG-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.33
Rot. Bonds2

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

1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19984230) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19984230
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
SMILESCOc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H24O/c1-17-3-11-20(12-4-17)21-13-7-18(8-14-21)5-6-19-9-15-22(23-2)16-10-19/h3-4,9-12,15-16,18,21H,7-8,13-14H2,1-2H3
InChIKeyLKSHXMDDIUBLTG-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-(4-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159401504
1-ethoxy-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]benzene
CID 19984146
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162402019
1-ethyl-4-[4-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]phenyl]benzene
CID 161210190
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-methoxy-4-[1-[4-(4-methylphenyl)cyclohexyl]ethenoxy]benzene
CID 142319320
CID 59940176
CID 59940176
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene (CID 19984230) is 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene is COc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is LKSHXMDDIUBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-17-3-11-20(12-4-17)21-13-7-18(8-14-21)5-6-19-9-15-22(23-2)16-10-19/h3-4,9-12,15-16,18,21H,7-8,13-14H2,1-2H3.
What are the key properties of 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene?
1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 304.43 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19984230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).