2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid

C21H17BrO5 — CID 67534294

IUPAC2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(Oc2ccccc2)c1
InChIInChI=1S/C21H17BrO5/c1-13-9-14(11-20(24)25)10-17(22)21(13)27-16-7-8-18(23)19(12-16)26-15-5-3-2-4-6-15/h2-10,12,23H,11H2,1H3,(H,24,25)
InChIKeySFXNCYMAMVCGRZ-UHFFFAOYSA-N
MW429.27 g/mol
LogP5.67
Rot. Bonds6

About 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid

2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid (PubChem CID 67534294) has the molecular formula C21H17BrO5 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
PubChem CID67534294
Molecular FormulaC21H17BrO5
Molecular Weight429.27 g/mol
Exact Mass428.03
IUPAC Name2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(Oc2ccccc2)c1
InChIInChI=1S/C21H17BrO5/c1-13-9-14(11-20(24)25)10-17(22)21(13)27-16-7-8-18(23)19(12-16)26-15-5-3-2-4-6-15/h2-10,12,23H,11H2,1H3,(H,24,25)
InChIKeySFXNCYMAMVCGRZ-UHFFFAOYSA-N
XLogP5.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.27
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
CID 23648128
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 91327145
ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
CID 144504775
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-[3,5-dibromo-4-[4-hydroxy-3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 23648134
2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
CID 159371031
2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid
CID 158369262
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 67534269
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid
CID 91119623

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid (CID 67534294) is 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid?
The InChIKey is SFXNCYMAMVCGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO5/c1-13-9-14(11-20(24)25)10-17(22)21(13)27-16-7-8-18(23)19(12-16)26-15-5-3-2-4-6-15/h2-10,12,23H,11H2,1H3,(H,24,25).
What are the key properties of 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid?
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid has a molecular weight of 429.27 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid is sourced from PubChem (CID 67534294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).