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

C16H15BrO3 — CID 22687325

IUPAC2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(OCc2ccccc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C16H15BrO3/c1-10-7-13(8-11(2)15(10)17)20-9-12-5-3-4-6-14(12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyZFVSXQNMZGUKRJ-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.34
Rot. Bonds4

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

2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid (PubChem CID 22687325) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
PubChem CID22687325
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(OCc2ccccc2C(=O)O)cc(C)c1Br
InChIInChI=1S/C16H15BrO3/c1-10-7-13(8-11(2)15(10)17)20-9-12-5-3-4-6-14(12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyZFVSXQNMZGUKRJ-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

2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369
2-bromo-5-[(2-bromophenyl)methoxy]-1,3-dimethylbenzene
CID 107723747
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
2-bromo-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723647
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
CID 118967449

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid (CID 22687325) is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid is Cc1cc(OCc2ccccc2C(=O)O)cc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid?
The InChIKey is ZFVSXQNMZGUKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10-7-13(8-11(2)15(10)17)20-9-12-5-3-4-6-14(12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid?
2-[(4-bromo-3,5-dimethylphenoxy)methyl]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 2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 22687325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).