1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene

C27H21F3O — CID 21359814

IUPAC1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
SMILESCOc1cc(C#Cc2ccc(C)cc2)cc(CC(F)(F)F)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C27H21F3O/c1-19-4-8-21(9-5-19)12-13-23-16-24(18-27(28,29)30)25(26(17-23)31-3)15-14-22-10-6-20(2)7-11-22/h4-11,16-17H,18H2,1-3H3
InChIKeyREBJCQKERRITHT-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.22
Rot. Bonds2

About 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene

1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene (PubChem CID 21359814) has the molecular formula C27H21F3O and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
PubChem CID21359814
Molecular FormulaC27H21F3O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
SMILESCOc1cc(C#Cc2ccc(C)cc2)cc(CC(F)(F)F)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C27H21F3O/c1-19-4-8-21(9-5-19)12-13-23-16-24(18-27(28,29)30)25(26(17-23)31-3)15-14-22-10-6-20(2)7-11-22/h4-11,16-17H,18H2,1-3H3
InChIKeyREBJCQKERRITHT-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.22
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

5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
2,5-bis[2-(4-methylphenyl)ethynyl]-1-octyl-3-(trifluoromethoxy)benzene;2,5-bis[2-(4-methylphenyl)ethynyl]-1-octyl-3-(trifluoromethoxymethyl)benzene;2,5-bis[2-(4-methylphenyl)ethynyl]-1-pentyl-3-(2,2,2-trifluoroethyl)benzene;2,5-bis[2-(4-methylphenyl)ethynyl]-1-pentyl-3-(trifluoromethoxy)benzene;2,5-bis[2-(4-methylphenyl)ethynyl]-1-propyl-3-(2,2,2-trifluoroethyl)benzene;2,5-bis[2-(4-methylphenyl)ethynyl]-1-propyl-3-(trifluoromethoxy)benzene;1-decyl-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene;1-decyl-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(trifluoromethoxy)benzene;1-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]-3-pentylbenzene;1-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]-3-propylbenzene;1-methyl-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(trifluoromethoxy)benzene
CID 159883301
2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
CID 21359852
1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
CID 101355911
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
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
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
[4-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)phenyl]methanol
CID 16641046
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene (CID 21359814) is 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene is COc1cc(C#Cc2ccc(C)cc2)cc(CC(F)(F)F)c1C#Cc1ccc(C)cc1.
What is the InChIKey of 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene?
The InChIKey is REBJCQKERRITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O/c1-19-4-8-21(9-5-19)12-13-23-16-24(18-27(28,29)30)25(26(17-23)31-3)15-14-22-10-6-20(2)7-11-22/h4-11,16-17H,18H2,1-3H3.
What are the key properties of 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene?
1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene has a molecular weight of 418.46 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 21359814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).