4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid

C13H17BrO4 — CID 114103852

IUPAC4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrO4/c1-9(2)8-17-5-6-18-12-7-10(13(15)16)3-4-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPJTDGLQVKONSDY-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.20
Rot. Bonds7

About 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid

4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid (PubChem CID 114103852) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
PubChem CID114103852
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
SMILESCC(C)COCCOc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrO4/c1-9(2)8-17-5-6-18-12-7-10(13(15)16)3-4-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPJTDGLQVKONSDY-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-3-[2-(2-methylpropoxy)ethoxy]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

3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
3-bromo-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447645
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid (CID 114103852) is 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid is CC(C)COCCOc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid?
The InChIKey is PJTDGLQVKONSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-9(2)8-17-5-6-18-12-7-10(13(15)16)3-4-11(12)14/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid?
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid has a molecular weight of 317.18 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid is sourced from PubChem (CID 114103852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).