2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

C20H6Br4O5-2 — CID 2771919

IUPAC2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
InChIInChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
InChIKeyAZXGXVQWEUFULR-UHFFFAOYSA-L
MW645.88 g/mol
LogP5.05
Rot. Bonds2

About 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 2771919) has the molecular formula C20H6Br4O5-2 and a molecular weight of 645.88 g/mol. Its IUPAC name is 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID2771919
Molecular FormulaC20H6Br4O5-2
Molecular Weight645.88 g/mol
Exact Mass641.70
IUPAC Name2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12
InChIInChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
InChIKeyAZXGXVQWEUFULR-UHFFFAOYSA-L
XLogP5.05
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 2771919) is 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.
What is the InChIKey of 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is AZXGXVQWEUFULR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2.
What are the key properties of 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 645.88 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 2771919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).