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

C17H17BrO5 — CID 20992717

IUPAC3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(Br)ccc1OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17BrO5/c1-2-21-16-11-13(18)6-7-15(16)23-9-8-22-14-5-3-4-12(10-14)17(19)20/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)
InChIKeyQFBGMTXZIXDFOT-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.00
Rot. Bonds8

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

3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid (PubChem CID 20992717) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
PubChem CID20992717
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(Br)ccc1OCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17BrO5/c1-2-21-16-11-13(18)6-7-15(16)23-9-8-22-14-5-3-4-12(10-14)17(19)20/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)
InChIKeyQFBGMTXZIXDFOT-UHFFFAOYSA-N
XLogP4.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(4-bromo-2-ethoxyphenoxy)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-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
bromobenzene;3-ethoxybenzoic acid
CID 174626248
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid (CID 20992717) is 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid is CCOc1cc(Br)ccc1OCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid?
The InChIKey is QFBGMTXZIXDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-2-21-16-11-13(18)6-7-15(16)23-9-8-22-14-5-3-4-12(10-14)17(19)20/h3-7,10-11H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid?
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid has a molecular weight of 381.22 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20992717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).