(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

C10H6Br2O5 — CID 59314569

IUPAC(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H6Br2O5/c11-5-1-4(2-6(12)9(5)15)7(13)3-8(14)10(16)17/h1-3,13,15H,(H,16,17)/b7-3-
InChIKeyWSWJYARXJLFCLR-CLTKARDFSA-N
MW365.96 g/mol
LogP2.47
Rot. Bonds3

About (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 59314569) has the molecular formula C10H6Br2O5 and a molecular weight of 365.96 g/mol. Its IUPAC name is (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID59314569
Molecular FormulaC10H6Br2O5
Molecular Weight365.96 g/mol
Exact Mass363.86
IUPAC Name(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H6Br2O5/c11-5-1-4(2-6(12)9(5)15)7(13)3-8(14)10(16)17/h1-3,13,15H,(H,16,17)/b7-3-
InChIKeyWSWJYARXJLFCLR-CLTKARDFSA-N
XLogP2.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.96
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 59314569) is (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is WSWJYARXJLFCLR-CLTKARDFSA-N. The full InChI is InChI=1S/C10H6Br2O5/c11-5-1-4(2-6(12)9(5)15)7(13)3-8(14)10(16)17/h1-3,13,15H,(H,16,17)/b7-3-.
What are the key properties of (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 365.96 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 59314569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).