2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid

C24H22BrFO4 — CID 155686155

IUPAC2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C24H22BrFO4/c1-14-9-19(30-13-24(28)29)12-22(25)20(14)10-16-3-8-23(27)21(11-16)15(2)17-4-6-18(26)7-5-17/h3-9,11-12,15,27H,10,13H2,1-2H3,(H,28,29)
InChIKeyCUTUVYIUQHPGBH-UHFFFAOYSA-N
MW473.34 g/mol
LogP5.81
Rot. Bonds7

About 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid

2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid (PubChem CID 155686155) has the molecular formula C24H22BrFO4 and a molecular weight of 473.34 g/mol. Its IUPAC name is 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
PubChem CID155686155
Molecular FormulaC24H22BrFO4
Molecular Weight473.34 g/mol
Exact Mass472.07
IUPAC Name2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C24H22BrFO4/c1-14-9-19(30-13-24(28)29)12-22(25)20(14)10-16-3-8-23(27)21(11-16)15(2)17-4-6-18(26)7-5-17/h3-9,11-12,15,27H,10,13H2,1-2H3,(H,28,29)
InChIKeyCUTUVYIUQHPGBH-UHFFFAOYSA-N
XLogP5.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.34
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid with MolForge

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Related Compounds

Sobetirome
CID 9862248
GC-24
CID 448011
{4-[1-(4-Hydroxy-3-isopropyl-phenyl)-but-3-enyl]-3,5-dimethyl-phenoxy}-acetic acid
CID 9799416
[4-(4-Hydroxy-3-isopropyl-5-phenylethynyl-benzyl)-3,5-dimethyl-phenoxy]-acetic acid(NH-1)
CID 9980009
2-[2-Fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
CID 122193742
{4-[4-Hydroxy-1-(4-hydroxy-3-isopropyl-phenyl)-butyl]-3,5-dimethyl-phenoxy}-acetic acid
CID 9908218
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
(Z)-2-(4-(4-(4-bromophenyl)-6-(4-fluoro-3-methylphenyl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432846
2-[4-[(3-Benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 72200245
3,5-Dimethyl-4-[3-isopropyl-4-hydroxy-5-[3-(trifluoromethyl)phenylethynyl]benzyl]phenoxyacetic acid
CID 11225700
3,5-Dimethyl-4-[3-isopropyl-4-hydroxy-5-[2-(trifluoromethyl)phenylethynyl]benzyl]phenoxyacetic acid
CID 11340928
1-Bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
CID 21015050

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid (CID 155686155) is 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(C(C)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The InChIKey is CUTUVYIUQHPGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFO4/c1-14-9-19(30-13-24(28)29)12-22(25)20(14)10-16-3-8-23(27)21(11-16)15(2)17-4-6-18(26)7-5-17/h3-9,11-12,15,27H,10,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid has a molecular weight of 473.34 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 155686155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).