1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

C29H25F3O2 — CID 58413473

IUPAC1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(C)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3O2/c1-20-4-12-24(13-5-20)33-26-16-8-22(9-17-26)28(3,29(30,31)32)23-10-18-27(19-11-23)34-25-14-6-21(2)7-15-25/h4-19H,1-3H3
InChIKeyHGXMWJJXFYLNPT-UHFFFAOYSA-N
MW462.51 g/mol
LogP8.76
Rot. Bonds6

About 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 58413473) has the molecular formula C29H25F3O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
PubChem CID58413473
Molecular FormulaC29H25F3O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(C)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3O2/c1-20-4-12-24(13-5-20)33-26-16-8-22(9-17-26)28(3,29(30,31)32)23-10-18-27(19-11-23)34-25-14-6-21(2)7-15-25/h4-19H,1-3H3
InChIKeyHGXMWJJXFYLNPT-UHFFFAOYSA-N
XLogP8.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
1-bromo-4-(4-bromophenoxy)benzene;1-bromo-4-[2-(4-bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 91234372
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 59008627
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 59165224
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
4-[4-[4-(2,4-dimethylphenoxy)phenyl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[2-[4-(2,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 160671980
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
1-tert-butyl-4-(4-tert-butylphenoxy)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenoxy]benzene;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]benzene;1-methoxy-4-(4-methoxyphenyl)benzene
CID 158471976

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The IUPAC name of 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (CID 58413473) is 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.
What is the SMILES notation for 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The canonical SMILES for 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is Cc1ccc(Oc2ccc(C(C)(c3ccc(Oc4ccc(C)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The InChIKey is HGXMWJJXFYLNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O2/c1-20-4-12-24(13-5-20)33-26-16-8-22(9-17-26)28(3,29(30,31)32)23-10-18-27(19-11-23)34-25-14-6-21(2)7-15-25/h4-19H,1-3H3.
What are the key properties of 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 462.51 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[1,1,1-trifluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 58413473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).