2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid

C17H17BrO3 — CID 107722369

IUPAC2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
SMILESCc1cc(OCc2ccccc2CC(=O)O)cc(C)c1Br
InChIInChI=1S/C17H17BrO3/c1-11-7-15(8-12(2)17(11)18)21-10-14-6-4-3-5-13(14)9-16(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyBIMBITPPTDABIP-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.27
Rot. Bonds5

About 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid

2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid (PubChem CID 107722369) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
PubChem CID107722369
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
SMILESCc1cc(OCc2ccccc2CC(=O)O)cc(C)c1Br
InChIInChI=1S/C17H17BrO3/c1-11-7-15(8-12(2)17(11)18)21-10-14-6-4-3-5-13(14)9-16(19)20/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyBIMBITPPTDABIP-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488
2-bromo-5-[(2-bromophenyl)methoxy]-1,3-dimethylbenzene
CID 107723747
2-bromo-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723647
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
CID 115460531
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
2-[2-[(3-iodophenoxy)methyl]phenyl]acetic acid
CID 113314320
2-[2-[[4-(1-hydroxyethyl)phenoxy]methyl]phenyl]acetic acid
CID 115462467
2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]acetic acid
CID 115460733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid (CID 107722369) is 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid is Cc1cc(OCc2ccccc2CC(=O)O)cc(C)c1Br.
What is the InChIKey of 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The InChIKey is BIMBITPPTDABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11-7-15(8-12(2)17(11)18)21-10-14-6-4-3-5-13(14)9-16(19)20/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid?
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid has a molecular weight of 349.22 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 107722369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).