Ethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoate

HCID 80689

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Basic information

Standard SMILES: CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: SQLYYENAJNILOX-UHFFFAOYSA-N
Molecular formula: C22H12Br4O5
Average molar mass: 675.9 g/mol
Monoisotopic mass: 671.74182

Names & identifiers

Preferred name: Ethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoate
IUPAC: ethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

Names & synonyms

ethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoate26799-78-0ethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoateNSC8670CHEMBL1254488SCHEMBL13306353DTXSID30864995NS000433282-(2,4,5,7-tetrabromo-3-hydroxy-6-keto-xanthen-9-yl)benzoic acid ethyl ester2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid ethyl ester

Database identifiers

PubChem CID: 80689
DTXSID: DTXSID30864995
ChEMBL: CHEMBL1254488

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 879

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