5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid

C14H17BrO4 — CID 112620882

IUPAC5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCC1CCOCC1
InChIInChI=1S/C14H17BrO4/c1-9-6-11(15)7-12(14(16)17)13(9)19-8-10-2-4-18-5-3-10/h6-7,10H,2-5,8H2,1H3,(H,16,17)
InChIKeyMUEFDOWSAUNXGH-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid

5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 112620882) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID112620882
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCC1CCOCC1
InChIInChI=1S/C14H17BrO4/c1-9-6-11(15)7-12(14(16)17)13(9)19-8-10-2-4-18-5-3-10/h6-7,10H,2-5,8H2,1H3,(H,16,17)
InChIKeyMUEFDOWSAUNXGH-UHFFFAOYSA-N
XLogP3.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid
CID 112620907
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
(E)-3-[5-bromo-3-methyl-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 115962472
4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
CID 83181937
5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 112620836
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115962930
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
4,6-dimethyl-2-(oxan-4-ylmethoxy)pyridine-3-carboxylic acid
CID 62383709
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid (CID 112620882) is 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCC1CCOCC1.
What is the InChIKey of 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is MUEFDOWSAUNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-9-6-11(15)7-12(14(16)17)13(9)19-8-10-2-4-18-5-3-10/h6-7,10H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid?
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 112620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).