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

C15H12BrFO4 — CID 83231309

IUPAC3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrFO4/c16-13-9-12(4-5-14(13)17)21-7-6-20-11-3-1-2-10(8-11)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyQWAZFDPAXFXOEA-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.74
Rot. Bonds6

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

3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid (PubChem CID 83231309) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
PubChem CID83231309
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCOc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrFO4/c16-13-9-12(4-5-14(13)17)21-7-6-20-11-3-1-2-10(8-11)15(18)19/h1-5,8-9H,6-7H2,(H,18,19)
InChIKeyQWAZFDPAXFXOEA-UHFFFAOYSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.74
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

2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
3-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]benzoic acid
CID 22681269
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
2-[2-(3-bromo-4-fluorophenoxy)ethoxy]ethanol
CID 83236273
3-[2-(2-tert-butylphenoxy)ethoxy]benzoic acid
CID 20992972

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid (CID 83231309) is 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid is O=C(O)c1cccc(OCCOc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid?
The InChIKey is QWAZFDPAXFXOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c16-13-9-12(4-5-14(13)17)21-7-6-20-11-3-1-2-10(8-11)15(18)19/h1-5,8-9H,6-7H2,(H,18,19).
What are the key properties of 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid?
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 83231309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).