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

C20H6Br4ClO4- — CID 169278542

IUPAC2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(Cl)c(Br)cc12
InChIInChI=1S/C20H7Br4ClO4/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/h1-6H,(H,27,28)/p-1
InChIKeyUDEHDDWJFBFNCQ-UHFFFAOYSA-M
MW665.33 g/mol
LogP6.63
Rot. Bonds2

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

2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate (PubChem CID 169278542) has the molecular formula C20H6Br4ClO4- and a molecular weight of 665.33 g/mol. Its IUPAC name is 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
PubChem CID169278542
Molecular FormulaC20H6Br4ClO4-
Molecular Weight665.33 g/mol
Exact Mass660.67
IUPAC Name2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(Cl)c(Br)cc12
InChIInChI=1S/C20H7Br4ClO4/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/h1-6H,(H,27,28)/p-1
InChIKeyUDEHDDWJFBFNCQ-UHFFFAOYSA-M
XLogP6.63
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.33
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-chloro-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate (CID 169278542) is 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(Cl)c(Br)cc12.
What is the InChIKey of 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate?
The InChIKey is UDEHDDWJFBFNCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H7Br4ClO4/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/h1-6H,(H,27,28)/p-1.
What are the key properties of 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate?
2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate has a molecular weight of 665.33 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 169278542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).