diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate

C23H17BrO7 — CID 100953913

IUPACdiethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2=C(Oc3cccc(Br)c31)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17BrO7/c1-3-29-21(27)23(22(28)30-4-2)16-14(24)10-7-11-15(16)31-20-17(23)18(25)12-8-5-6-9-13(12)19(20)26/h5-11H,3-4H2,1-2H3
InChIKeyAQRWCXBAGOAYAW-UHFFFAOYSA-N
MW485.29 g/mol
LogP3.54
Rot. Bonds4

About diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate

diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate (PubChem CID 100953913) has the molecular formula C23H17BrO7 and a molecular weight of 485.29 g/mol. Its IUPAC name is diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
PubChem CID100953913
Molecular FormulaC23H17BrO7
Molecular Weight485.29 g/mol
Exact Mass484.02
IUPAC Namediethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C2=C(Oc3cccc(Br)c31)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17BrO7/c1-3-29-21(27)23(22(28)30-4-2)16-14(24)10-7-11-15(16)31-20-17(23)18(25)12-8-5-6-9-13(12)19(20)26/h5-11H,3-4H2,1-2H3
InChIKeyAQRWCXBAGOAYAW-UHFFFAOYSA-N
XLogP3.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The IUPAC name of diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate (CID 100953913) is diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate.
What is the SMILES notation for diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The canonical SMILES for diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C2=C(Oc3cccc(Br)c31)C(=O)c1ccccc1C2=O.
What is the InChIKey of diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
The InChIKey is AQRWCXBAGOAYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO7/c1-3-29-21(27)23(22(28)30-4-2)16-14(24)10-7-11-15(16)31-20-17(23)18(25)12-8-5-6-9-13(12)19(20)26/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate?
diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate has a molecular weight of 485.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-bromo-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate is sourced from PubChem (CID 100953913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).