1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene

C26H20F2 — CID 21359640

IUPAC1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(C)c(C#Cc3cc(F)c(C)c(F)c3)cc2C)cc1
InChIInChI=1S/C26H20F2/c1-17-5-7-21(8-6-17)9-11-23-13-19(3)24(14-18(23)2)12-10-22-15-25(27)20(4)26(28)16-22/h5-8,13-16H,1-4H3
InChIKeyGLPCJNCEJUPLCL-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.00
Rot. Bonds

About 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene

1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 21359640) has the molecular formula C26H20F2 and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID21359640
Molecular FormulaC26H20F2
Molecular Weight370.44 g/mol
Exact Mass370.15
IUPAC Name1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(C)c(C#Cc3cc(F)c(C)c(F)c3)cc2C)cc1
InChIInChI=1S/C26H20F2/c1-17-5-7-21(8-6-17)9-11-23-13-19(3)24(14-18(23)2)12-10-22-15-25(27)20(4)26(28)16-22/h5-8,13-16H,1-4H3
InChIKeyGLPCJNCEJUPLCL-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.00
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-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
CID 21360032
CID 21360032
1,3-difluoro-2-methyl-5-[2-[4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 21360221
CID 21360055
CID 21360055
CID 21359958
CID 21359958
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
1,3-difluoro-2-methyl-5-[2-[4-[2-[4-methyl-3-(trifluoromethoxy)phenyl]ethynyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 91260883
CID 21360099
CID 21360099
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
CID 21359979
CID 21359979
2-bromo-1,5-difluoro-3-[2-(4-methylphenyl)ethynyl]benzene
CID 102486045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 21359640) is 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2cc(C)c(C#Cc3cc(F)c(C)c(F)c3)cc2C)cc1.
What is the InChIKey of 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is GLPCJNCEJUPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2/c1-17-5-7-21(8-6-17)9-11-23-13-19(3)24(14-18(23)2)12-10-22-15-25(27)20(4)26(28)16-22/h5-8,13-16H,1-4H3.
What are the key properties of 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene?
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 370.44 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 21359640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).