3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid

C16H15BrO3 — CID 45447581

IUPAC3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
SMILESCc1ccc(C)c(COc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H15BrO3/c1-10-3-4-11(2)13(7-10)9-20-15-6-5-12(16(18)19)8-14(15)17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyUTTJXEWDOYLTSZ-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.34
Rot. Bonds4

About 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid

3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid (PubChem CID 45447581) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
PubChem CID45447581
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
SMILESCc1ccc(C)c(COc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H15BrO3/c1-10-3-4-11(2)13(7-10)9-20-15-6-5-12(16(18)19)8-14(15)17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyUTTJXEWDOYLTSZ-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

3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
2-bromo-1-[(2,5-dimethylphenyl)methoxy]-4-methoxybenzene
CID 104707496
2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63490270
3-bromo-4-[(2-bromo-4-methylphenoxy)methyl]benzohydrazide
CID 102774379
1-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]ethanone
CID 83952506
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid (CID 45447581) is 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid is Cc1ccc(C)c(COc2ccc(C(=O)O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid?
The InChIKey is UTTJXEWDOYLTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10-3-4-11(2)13(7-10)9-20-15-6-5-12(16(18)19)8-14(15)17/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid?
3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic 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 3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 45447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).