4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid

C16H15BrO3 — CID 114485775

IUPAC4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1ccc(Br)cc1C
InChIInChI=1S/C16H15BrO3/c1-10-7-12(16(18)19)3-4-13(10)9-20-15-6-5-14(17)8-11(15)2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYVIKLJBVEBIKBN-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.34
Rot. Bonds4

About 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid

4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid (PubChem CID 114485775) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
PubChem CID114485775
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1ccc(Br)cc1C
InChIInChI=1S/C16H15BrO3/c1-10-7-12(16(18)19)3-4-13(10)9-20-15-6-5-14(17)8-11(15)2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYVIKLJBVEBIKBN-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
4-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 114486236
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 89407372

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid (CID 114485775) is 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1COc1ccc(Br)cc1C.
What is the InChIKey of 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid?
The InChIKey is YVIKLJBVEBIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10-7-12(16(18)19)3-4-13(10)9-20-15-6-5-14(17)8-11(15)2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid?
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).