1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene

C26H25F3O2 — CID 54487108

IUPAC1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
SMILESCC(C)(C=Cc1ccc(C(F)(F)F)cc1)COCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25F3O2/c1-25(2,16-15-20-11-13-22(14-12-20)26(27,28)29)19-30-18-21-7-6-10-24(17-21)31-23-8-4-3-5-9-23/h3-17H,18-19H2,1-2H3
InChIKeyXTCFXTPNWBJYNS-UHFFFAOYSA-N
MW426.48 g/mol
LogP7.75
Rot. Bonds8

About 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene

1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene (PubChem CID 54487108) has the molecular formula C26H25F3O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
PubChem CID54487108
Molecular FormulaC26H25F3O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene
SMILESCC(C)(C=Cc1ccc(C(F)(F)F)cc1)COCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H25F3O2/c1-25(2,16-15-20-11-13-22(14-12-20)26(27,28)29)19-30-18-21-7-6-10-24(17-21)31-23-8-4-3-5-9-23/h3-17H,18-19H2,1-2H3
InChIKeyXTCFXTPNWBJYNS-UHFFFAOYSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-phenoxy-3-[[(2S)-3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]benzene
CID 88526871
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 14517006
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene (CID 54487108) is 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene is CC(C)(C=Cc1ccc(C(F)(F)F)cc1)COCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene?
The InChIKey is XTCFXTPNWBJYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O2/c1-25(2,16-15-20-11-13-22(14-12-20)26(27,28)29)19-30-18-21-7-6-10-24(17-21)31-23-8-4-3-5-9-23/h3-17H,18-19H2,1-2H3.
What are the key properties of 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene?
1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene has a molecular weight of 426.48 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-4-[(3-phenoxyphenyl)methoxy]but-1-enyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 54487108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).