2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid

C15H13BrO3 — CID 63513152

IUPAC2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(Oc2cc(C)ccc2C(=O)O)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-9-4-6-13(12(16)7-9)19-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyOYSUXRNWNYGKBM-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.56
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid

2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid (PubChem CID 63513152) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
PubChem CID63513152
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
SMILESCc1ccc(Oc2cc(C)ccc2C(=O)O)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-9-4-6-13(12(16)7-9)19-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyOYSUXRNWNYGKBM-UHFFFAOYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid (CID 63513152) is 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid is Cc1ccc(Oc2cc(C)ccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid?
The InChIKey is OYSUXRNWNYGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-9-4-6-13(12(16)7-9)19-14-8-10(2)3-5-11(14)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid?
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid has a molecular weight of 321.17 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid is sourced from PubChem (CID 63513152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).