2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene

C25H24F2 — CID 21359837

IUPAC2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)cc(C#CC3CCC(C)CC3)cc2F)c(C)c1
InChIInChI=1S/C25H24F2/c1-17-4-7-20(8-5-17)9-10-21-15-24(26)23(25(27)16-21)13-12-22-11-6-18(2)14-19(22)3/h6,11,14-17,20H,4-5,7-8H2,1-3H3
InChIKeyOESSWFIFNMQSAQ-UHFFFAOYSA-N
MW362.46 g/mol
LogP6.16
Rot. Bonds

About 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene

2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene (PubChem CID 21359837) has the molecular formula C25H24F2 and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
PubChem CID21359837
Molecular FormulaC25H24F2
Molecular Weight362.46 g/mol
Exact Mass362.18
IUPAC Name2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2c(F)cc(C#CC3CCC(C)CC3)cc2F)c(C)c1
InChIInChI=1S/C25H24F2/c1-17-4-7-20(8-5-17)9-10-21-15-24(26)23(25(27)16-21)13-12-22-11-6-18(2)14-19(22)3/h6,11,14-17,20H,4-5,7-8H2,1-3H3
InChIKeyOESSWFIFNMQSAQ-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[2-(4-methylcyclohexyl)ethynyl]-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21359770
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(4-methylphenyl)ethynyl]benzene
CID 20683257
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1,3-difluoro-2-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-5-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 171752256
5-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluoro-2-[2-(4-methylcyclohexyl)ethynyl]benzene
CID 165392344
1,3-difluoro-5-(4-methylcyclohexyl)-2-[2-(3,4,5-trimethylphenyl)ethynyl]benzene
CID 20683357
6-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858824
1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane
CID 161294963
bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylbenzene);1,4-xylene
CID 159175057
2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene
CID 20705648
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139859176

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene (CID 21359837) is 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene is Cc1ccc(C#Cc2c(F)cc(C#CC3CCC(C)CC3)cc2F)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene?
The InChIKey is OESSWFIFNMQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2/c1-17-4-7-20(8-5-17)9-10-21-15-24(26)23(25(27)16-21)13-12-22-11-6-18(2)14-19(22)3/h6,11,14-17,20H,4-5,7-8H2,1-3H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene?
2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene has a molecular weight of 362.46 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)ethynyl]-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 21359837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).