5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

C16H8BrCl3O4 — CID 75967000

IUPAC5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)C=Cc2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8BrCl3O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24)
InChIKeyOQMPYUOYAANCFA-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.71
Rot. Bonds4

About 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (PubChem CID 75967000) has the molecular formula C16H8BrCl3O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
PubChem CID75967000
Molecular FormulaC16H8BrCl3O4
Molecular Weight450.50 g/mol
Exact Mass447.87
IUPAC Name5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)C=Cc2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8BrCl3O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24)
InChIKeyOQMPYUOYAANCFA-UHFFFAOYSA-N
XLogP5.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (CID 75967000) is 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1cc(Br)cc(C(=O)C=Cc2c(Cl)ccc(Cl)c2Cl)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is OQMPYUOYAANCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrCl3O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24).
What are the key properties of 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 450.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 75967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).