4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid

C15H12BrFO4 — CID 81313770

IUPAC4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C15H12BrFO4/c16-11-7-12(17)9-14(8-11)21-6-5-20-13-3-1-10(2-4-13)15(18)19/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyPPTOUCWEGBSWFL-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.74
Rot. Bonds6

About 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid

4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid (PubChem CID 81313770) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
PubChem CID81313770
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C15H12BrFO4/c16-11-7-12(17)9-14(8-11)21-6-5-20-13-3-1-10(2-4-13)15(18)19/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyPPTOUCWEGBSWFL-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

4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2-(3-bromo-5-fluorophenoxy)-1-phenylethanone
CID 81332556
5-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322366
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
CID 166063563
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
3-bromo-4-[(3,5-difluorophenoxy)methyl]benzoic acid
CID 102765519
2-(3-bromo-5-fluorophenoxy)-1-(4-ethylphenyl)ethanone
CID 81331658
3-fluoro-5-propoxybenzoic acid
CID 91636267

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid (CID 81313770) is 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid?
The InChIKey is PPTOUCWEGBSWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c16-11-7-12(17)9-14(8-11)21-6-5-20-13-3-1-10(2-4-13)15(18)19/h1-4,7-9H,5-6H2,(H,18,19).
What are the key properties of 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid?
4-[2-(3-bromo-5-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 4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 81313770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).