3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid

C24H22BrFO5 — CID 19375837

IUPAC3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C24H22BrFO5/c25-20-14-19(16-6-9-18(26)10-7-16)21(27)15-23(20)31-13-3-12-30-22-5-2-1-4-17(22)8-11-24(28)29/h1-2,4-7,9-10,14-15,27H,3,8,11-13H2,(H,28,29)
InChIKeyQTSYGQSMZLKGOL-UHFFFAOYSA-N
MW489.34 g/mol
LogP5.83
Rot. Bonds10

About 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid

3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid (PubChem CID 19375837) has the molecular formula C24H22BrFO5 and a molecular weight of 489.34 g/mol. Its IUPAC name is 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
PubChem CID19375837
Molecular FormulaC24H22BrFO5
Molecular Weight489.34 g/mol
Exact Mass488.06
IUPAC Name3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C24H22BrFO5/c25-20-14-19(16-6-9-18(26)10-7-16)21(27)15-23(20)31-13-3-12-30-22-5-2-1-4-17(22)8-11-24(28)29/h1-2,4-7,9-10,14-15,27H,3,8,11-13H2,(H,28,29)
InChIKeyQTSYGQSMZLKGOL-UHFFFAOYSA-N
XLogP5.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid (CID 19375837) is 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1Br.
What is the InChIKey of 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is QTSYGQSMZLKGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFO5/c25-20-14-19(16-6-9-18(26)10-7-16)21(27)15-23(20)31-13-3-12-30-22-5-2-1-4-17(22)8-11-24(28)29/h1-2,4-7,9-10,14-15,27H,3,8,11-13H2,(H,28,29).
What are the key properties of 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 489.34 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-bromo-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 19375837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).