3-(2-bromo-4-methylphenoxy)benzoic acid

C14H11BrO3 — CID 63941894

IUPAC3-(2-bromo-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C14H11BrO3/c1-9-5-6-13(12(15)7-9)18-11-4-2-3-10(8-11)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyUGKBQDILPYDOAI-UHFFFAOYSA-N
MW307.14 g/mol
LogP4.25
Rot. Bonds3

About 3-(2-bromo-4-methylphenoxy)benzoic acid

3-(2-bromo-4-methylphenoxy)benzoic acid (PubChem CID 63941894) has the molecular formula C14H11BrO3 and a molecular weight of 307.14 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)benzoic acid
PubChem CID63941894
Molecular FormulaC14H11BrO3
Molecular Weight307.14 g/mol
Exact Mass305.99
IUPAC Name3-(2-bromo-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C14H11BrO3/c1-9-5-6-13(12(15)7-9)18-11-4-2-3-10(8-11)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyUGKBQDILPYDOAI-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
3-(5-methyl-2-propan-2-ylphenoxy)benzoic acid
CID 63943066
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
3-(1-bromonaphthalen-2-yl)oxybenzoic acid
CID 63944048
4-(2-bromo-4-methylphenoxy)-2-methylbenzamide
CID 81273209
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
2-(2-bromo-4-methylphenoxy)-6-chloropyridine-4-carboxylic acid
CID 43343579
3-methylbenzoic acid
CID 7418

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)benzoic acid?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)benzoic acid (CID 63941894) is 3-(2-bromo-4-methylphenoxy)benzoic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)benzoic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)benzoic acid is Cc1ccc(Oc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)benzoic acid?
The InChIKey is UGKBQDILPYDOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3/c1-9-5-6-13(12(15)7-9)18-11-4-2-3-10(8-11)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-(2-bromo-4-methylphenoxy)benzoic acid?
3-(2-bromo-4-methylphenoxy)benzoic acid has a molecular weight of 307.14 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)benzoic acid is sourced from PubChem (CID 63941894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).