4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene

C26H27F3O3 — CID 23313970

IUPAC4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)C(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27F3O3/c1-18(2)26(3,20-10-12-22(13-11-20)32-25(28)29)17-30-16-19-9-14-23(27)24(15-19)31-21-7-5-4-6-8-21/h4-15,18,25H,16-17H2,1-3H3
InChIKeyUJGQYLMTFCPZOE-UHFFFAOYSA-N
MW444.49 g/mol
LogP7.35
Rot. Bonds10

About 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene

4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene (PubChem CID 23313970) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
PubChem CID23313970
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
SMILESCC(C)C(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27F3O3/c1-18(2)26(3,20-10-12-22(13-11-20)32-25(28)29)17-30-16-19-9-14-23(27)24(15-19)31-21-7-5-4-6-8-21/h4-15,18,25H,16-17H2,1-3H3
InChIKeyUJGQYLMTFCPZOE-UHFFFAOYSA-N
XLogP7.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
4-[[2-[[4-(difluoromethoxy)phenoxy]methyl]-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 139691715
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
5-[(4-fluoro-3-phenoxyphenyl)methoxy]-N-methoxy-4,4-dimethylpent-2-en-1-imine
CID 139608587
2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
CID 14516951
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene (CID 23313970) is 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene is CC(C)C(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is UJGQYLMTFCPZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-18(2)26(3,20-10-12-22(13-11-20)32-25(28)29)17-30-16-19-9-14-23(27)24(15-19)31-21-7-5-4-6-8-21/h4-15,18,25H,16-17H2,1-3H3.
What are the key properties of 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene?
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 444.49 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 23313970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).