2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid

C17H6Br8O5 — CID 139658565

IUPAC2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid
SMILESO=C(Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C17H6Br8O5/c18-8-4(6(16(27)28)10(20)14(24)12(8)22)1-3(26)2-5-7(17(29)30)11(21)15(25)13(23)9(5)19/h1-2H2,(H,27,28)(H,29,30)
InChIKeyYUMWFIDYVIUECZ-UHFFFAOYSA-N
MW929.46 g/mol
LogP8.54
Rot. Bonds6

About 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid

2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid (PubChem CID 139658565) has the molecular formula C17H6Br8O5 and a molecular weight of 929.46 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid
PubChem CID139658565
Molecular FormulaC17H6Br8O5
Molecular Weight929.46 g/mol
Exact Mass921.37
IUPAC Name2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid
SMILESO=C(Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C17H6Br8O5/c18-8-4(6(16(27)28)10(20)14(24)12(8)22)1-3(26)2-5-7(17(29)30)11(21)15(25)13(23)9(5)19/h1-2H2,(H,27,28)(H,29,30)
InChIKeyYUMWFIDYVIUECZ-UHFFFAOYSA-N
XLogP8.54
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.46
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid (CID 139658565) is 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid is O=C(Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O)Cc1c(Br)c(Br)c(Br)c(Br)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid?
The InChIKey is YUMWFIDYVIUECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6Br8O5/c18-8-4(6(16(27)28)10(20)14(24)12(8)22)1-3(26)2-5-7(17(29)30)11(21)15(25)13(23)9(5)19/h1-2H2,(H,27,28)(H,29,30).
What are the key properties of 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid?
2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid has a molecular weight of 929.46 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[2-oxo-3-(2,3,4,5-tetrabromo-6-carboxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 139658565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).