2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid

C16H13Br3O6 — CID 11757071

IUPAC2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid
SMILESCOc1c(O)cc(C(Cc2cc(O)c(O)c(Br)c2Br)C(=O)O)cc1Br
InChIInChI=1S/C16H13Br3O6/c1-25-15-9(17)3-6(4-11(15)21)8(16(23)24)2-7-5-10(20)14(22)13(19)12(7)18/h3-5,8,20-22H,2H2,1H3,(H,23,24)
InChIKeyFUZVJQBFHDTDIO-UHFFFAOYSA-N
MW540.99 g/mol
LogP4.51
Rot. Bonds5

About 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid

2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid (PubChem CID 11757071) has the molecular formula C16H13Br3O6 and a molecular weight of 540.99 g/mol. Its IUPAC name is 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid
PubChem CID11757071
Molecular FormulaC16H13Br3O6
Molecular Weight540.99 g/mol
Exact Mass537.83
IUPAC Name2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid
SMILESCOc1c(O)cc(C(Cc2cc(O)c(O)c(Br)c2Br)C(=O)O)cc1Br
InChIInChI=1S/C16H13Br3O6/c1-25-15-9(17)3-6(4-11(15)21)8(16(23)24)2-7-5-10(20)14(22)13(19)12(7)18/h3-5,8,20-22H,2H2,1H3,(H,23,24)
InChIKeyFUZVJQBFHDTDIO-UHFFFAOYSA-N
XLogP4.51
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.99
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid (CID 11757071) is 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid is COc1c(O)cc(C(Cc2cc(O)c(O)c(Br)c2Br)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid?
The InChIKey is FUZVJQBFHDTDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br3O6/c1-25-15-9(17)3-6(4-11(15)21)8(16(23)24)2-7-5-10(20)14(22)13(19)12(7)18/h3-5,8,20-22H,2H2,1H3,(H,23,24).
What are the key properties of 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid?
2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid has a molecular weight of 540.99 g/mol, XLogP of 4.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 11757071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).