4-[2-(4-bromophenoxy)ethoxy]benzoic acid

C15H13BrO4 — CID 20984535

IUPAC4-[2-(4-bromophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrO4/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyXEKZNVINBUBIAB-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-(4-bromophenoxy)ethoxy]benzoic acid

4-[2-(4-bromophenoxy)ethoxy]benzoic acid (PubChem CID 20984535) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethoxy]benzoic acid
PubChem CID20984535
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name4-[2-(4-bromophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrO4/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyXEKZNVINBUBIAB-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770
4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
CID 14882909
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-bromobenzoic acid;copper
CID 67824318
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(4-bromophenoxy)ethoxy]benzoic acid (CID 20984535) is 4-[2-(4-bromophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethoxy]benzoic acid?
The InChIKey is XEKZNVINBUBIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c16-12-3-7-14(8-4-12)20-10-9-19-13-5-1-11(2-6-13)15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 4-[2-(4-bromophenoxy)ethoxy]benzoic acid?
4-[2-(4-bromophenoxy)ethoxy]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20984535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).