4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol

C21H19BrO3 — CID 16638007

IUPAC4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol
SMILESCOc1cc(Br)c(Cc2ccccc2Cc2ccc(O)cc2)cc1O
InChIInChI=1S/C21H19BrO3/c1-25-21-13-19(22)17(12-20(21)24)11-16-5-3-2-4-15(16)10-14-6-8-18(23)9-7-14/h2-9,12-13,23-24H,10-11H2,1H3
InChIKeyIJWACVDIZKBXGR-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.05
Rot. Bonds5

About 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol

4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol (PubChem CID 16638007) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol
PubChem CID16638007
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol
SMILESCOc1cc(Br)c(Cc2ccccc2Cc2ccc(O)cc2)cc1O
InChIInChI=1S/C21H19BrO3/c1-25-21-13-19(22)17(12-20(21)24)11-16-5-3-2-4-15(16)10-14-6-8-18(23)9-7-14/h2-9,12-13,23-24H,10-11H2,1H3
InChIKeyIJWACVDIZKBXGR-UHFFFAOYSA-N
XLogP5.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)butanamide
CID 11003750
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
3-(2-bromo-5-hydroxy-4-methoxyphenyl)propanal
CID 117400806
5-[[2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]phenyl]methyl]benzene-1,3-diol
CID 174989705
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
4-(aminooxymethyl)-5-bromo-2-methoxyphenol
CID 117372670
[4-[(2-methoxyphenyl)methyl]phenyl]methanol
CID 54205335
1-(5-bromo-2-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)ethanone
CID 58913124
5-(2-aminobutyl)-4-bromo-2-methoxyphenol
CID 170888665
1-bromo-2-[(2-methoxyphenyl)methyl]benzene
CID 165410095
4-[(4-hydroxyphenyl)methyl]-5-methylbenzene-1,2-diol
CID 22925896

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol?
The IUPAC name of 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol (CID 16638007) is 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol is COc1cc(Br)c(Cc2ccccc2Cc2ccc(O)cc2)cc1O.
What is the InChIKey of 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol?
The InChIKey is IJWACVDIZKBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-25-21-13-19(22)17(12-20(21)24)11-16-5-3-2-4-15(16)10-14-6-8-18(23)9-7-14/h2-9,12-13,23-24H,10-11H2,1H3.
What are the key properties of 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol?
4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol has a molecular weight of 399.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[2-[(4-hydroxyphenyl)methyl]phenyl]methyl]-2-methoxyphenol is sourced from PubChem (CID 16638007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).