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

C54H52O — CID 159401504

IUPAC1-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
SMILESCOc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C22H24.C16H14O.C16H14/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-5-14(6-4-13)7-8-15-9-11-16(17-2)12-10-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;3-6,9-12H,1-2H3;3-10H,1-2H3
InChIKeyLNJYNRUSCVAZFF-UHFFFAOYSA-N
MW717.01 g/mol
LogP12.80
Rot. Bonds2

About 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

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 (PubChem CID 159401504) has the molecular formula C54H52O and a molecular weight of 717.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159401504
Molecular FormulaC54H52O
Molecular Weight717.01 g/mol
Exact Mass716.40
IUPAC Name1-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
SMILESCOc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C22H24.C16H14O.C16H14/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-5-14(6-4-13)7-8-15-9-11-16(17-2)12-10-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;3-6,9-12H,1-2H3;3-10H,1-2H3
InChIKeyLNJYNRUSCVAZFF-UHFFFAOYSA-N
XLogP12.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19984230
1-methoxy-4-(4-methylcyclohexyl)benzene;hydrate
CID 144745908
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
1-methoxy-4-[[4-(4-methylcyclohexyl)phenyl]methoxy]benzene
CID 118595910
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
5-methyl-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 21360235
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
CID 59940176
CID 59940176
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
ethane;1-methyl-4-[4-(4-methylcyclohexyl)oxycyclohexyl]benzene
CID 54304761
1-(4-ethenylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene
CID 59929165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.Cc1ccc(C#Cc2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LNJYNRUSCVAZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24.C16H14O.C16H14/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)21-13-5-18(2)6-14-21;1-13-3-5-14(6-4-13)7-8-15-9-11-16(17-2)12-10-15;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;3-6,9-12H,1-2H3;3-10H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 717.01 g/mol, XLogP of 12.80, 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-methylphenyl)ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 159401504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).