5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene

C26H21FO2 — CID 21360204

IUPAC5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C)c(F)c2)cc(OC)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H21FO2/c1-18-5-8-20(9-6-18)13-14-23-25(28-3)16-22(17-26(23)29-4)12-11-21-10-7-19(2)24(27)15-21/h5-10,15-17H,1-4H3
InChIKeyFTWZHUVJLZGLRO-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.26
Rot. Bonds2

About 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene

5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 21360204) has the molecular formula C26H21FO2 and a molecular weight of 384.45 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID21360204
Molecular FormulaC26H21FO2
Molecular Weight384.45 g/mol
Exact Mass384.15
IUPAC Name5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C)c(F)c2)cc(OC)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C26H21FO2/c1-18-5-8-20(9-6-18)13-14-23-25(28-3)16-22(17-26(23)29-4)12-11-21-10-7-19(2)24(27)15-21/h5-10,15-17H,1-4H3
InChIKeyFTWZHUVJLZGLRO-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
CID 21359814
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
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
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene (CID 21360204) is 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene is COc1cc(C#Cc2ccc(C)c(F)c2)cc(OC)c1C#Cc1ccc(C)cc1.
What is the InChIKey of 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is FTWZHUVJLZGLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO2/c1-18-5-8-20(9-6-18)13-14-23-25(28-3)16-22(17-26(23)29-4)12-11-21-10-7-19(2)24(27)15-21/h5-10,15-17H,1-4H3.
What are the key properties of 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene?
5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 384.45 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 21360204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).