2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol

C23H22BrFO3 — CID 139695064

IUPAC2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Br)c1
InChIInChI=1S/C23H22BrFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3
InChIKeyIJDPBUMAUKWXPL-UHFFFAOYSA-N
MW445.33 g/mol
LogP6.58
Rot. Bonds7

About 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol

2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol (PubChem CID 139695064) has the molecular formula C23H22BrFO3 and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol.

Molecular Properties

Compound Name2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
PubChem CID139695064
Molecular FormulaC23H22BrFO3
Molecular Weight445.33 g/mol
Exact Mass444.07
IUPAC Name2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Br)c1
InChIInChI=1S/C23H22BrFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3
InChIKeyIJDPBUMAUKWXPL-UHFFFAOYSA-N
XLogP6.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 15582667
2-(4-bromophenyl)-1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-ol
CID 14516951
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The IUPAC name of 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol (CID 139695064) is 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol.
What is the SMILES notation for 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The canonical SMILES for 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The InChIKey is IJDPBUMAUKWXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3.
What are the key properties of 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol has a molecular weight of 445.33 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol is sourced from PubChem (CID 139695064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).