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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).