3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

C9H8Br2O3 — CID 622179

IUPAC3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
InChIKeyRYXMOITYFVDWIR-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.93
Rot. Bonds3

About 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (PubChem CID 622179) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
PubChem CID622179
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
InChIKeyRYXMOITYFVDWIR-UHFFFAOYSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (CID 622179) is 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is O=C(O)CCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The InChIKey is RYXMOITYFVDWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13).
What are the key properties of 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid has a molecular weight of 323.97 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 622179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).