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'}

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Related Compounds

3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanamide
CID 140974164
5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
CID 10554772
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
CID 10793318
4-ethyl-2-(4-fluorophenyl)-5-[3-[2-[2-(2H-tetrazol-5-yl)ethyl]phenoxy]propoxy]phenol
CID 10695364
methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
CID 19375778
2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
CID 10745069
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
CID 10578750
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
CID 10721539
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
1-bromo-2-(3-chloropropoxy)-5-(4-fluorophenyl)-4-methoxybenzene
CID 19375793
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462

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).