3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid

C15H13BrClNO3 — CID 103480477

IUPAC3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cccc(Cl)c2Br)c1
InChIInChI=1S/C15H13BrClNO3/c16-14-12(17)5-2-6-13(14)18-7-8-21-11-4-1-3-10(9-11)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyGWFQKZTTYBLILP-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.29
Rot. Bonds6

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

3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid (PubChem CID 103480477) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
PubChem CID103480477
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2cccc(Cl)c2Br)c1
InChIInChI=1S/C15H13BrClNO3/c16-14-12(17)5-2-6-13(14)18-7-8-21-11-4-1-3-10(9-11)15(19)20/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyGWFQKZTTYBLILP-UHFFFAOYSA-N
XLogP4.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid (CID 103480477) is 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNc2cccc(Cl)c2Br)c1.
What is the InChIKey of 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid?
The InChIKey is GWFQKZTTYBLILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c16-14-12(17)5-2-6-13(14)18-7-8-21-11-4-1-3-10(9-11)15(19)20/h1-6,9,18H,7-8H2,(H,19,20).
What are the key properties of 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid?
3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid has a molecular weight of 370.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid is sourced from PubChem (CID 103480477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).