3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid

C14H11BrClNO4 — CID 81438776

IUPAC3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H11BrClNO4/c15-11-7-9(16)1-2-12(11)20-5-6-21-13-8-17-4-3-10(13)14(18)19/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyLHHNBKQXCWHDGI-UHFFFAOYSA-N
MW372.60 g/mol
LogP3.65
Rot. Bonds6

About 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid

3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid (PubChem CID 81438776) has the molecular formula C14H11BrClNO4 and a molecular weight of 372.60 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid
PubChem CID81438776
Molecular FormulaC14H11BrClNO4
Molecular Weight372.60 g/mol
Exact Mass370.96
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1OCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C14H11BrClNO4/c15-11-7-9(16)1-2-12(11)20-5-6-21-13-8-17-4-3-10(13)14(18)19/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyLHHNBKQXCWHDGI-UHFFFAOYSA-N
XLogP3.65
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoropropoxy)pyridine-4-carboxylic acid
CID 81446128
2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
CID 113452226
3-(4-chloro-2-methylphenoxy)pyridine-4-carboxylic acid
CID 114288885
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
3-(4-methoxybutoxy)pyridine-4-carboxylic acid
CID 104646814
3-[(2-bromo-5-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446134
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
3-(4-chlorophenoxy)pyridine-4-carboxylic acid
CID 114288873
3-(3-ethoxypropoxy)pyridine-4-carboxylic acid
CID 81446404
3-[(4-bromophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446238

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid (CID 81438776) is 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid is O=C(O)c1ccncc1OCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid?
The InChIKey is LHHNBKQXCWHDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO4/c15-11-7-9(16)1-2-12(11)20-5-6-21-13-8-17-4-3-10(13)14(18)19/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid?
3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid has a molecular weight of 372.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 81438776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).