2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione

C22H13BrO5 — CID 71598368

IUPAC2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione
SMILESO=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrO5/c23-13-7-5-12(6-8-13)17(24)11-28-18-10-9-16-19(22(18)27)21(26)15-4-2-1-3-14(15)20(16)25/h1-10,27H,11H2
InChIKeyKVZRMCYHALLSDV-UHFFFAOYSA-N
MW437.25 g/mol
LogP4.19
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione

2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione (PubChem CID 71598368) has the molecular formula C22H13BrO5 and a molecular weight of 437.25 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione
PubChem CID71598368
Molecular FormulaC22H13BrO5
Molecular Weight437.25 g/mol
Exact Mass435.99
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione
SMILESO=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrO5/c23-13-7-5-12(6-8-13)17(24)11-28-18-10-9-16-19(22(18)27)21(26)15-4-2-1-3-14(15)20(16)25/h1-10,27H,11H2
InChIKeyKVZRMCYHALLSDV-UHFFFAOYSA-N
XLogP4.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]anthracene-9,10-dione
CID 71598400
2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
(1-hydroxy-9,10-dioxoanthracen-2-yl) hydrogen sulfate
CID 22134392
(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
CID 71597638
1-(4-bromophenyl)-2-(2-chloro-4-fluorophenoxy)ethanone
CID 60624463
1-(4-bromophenyl)-2-(2-prop-1-enylphenoxy)ethanone
CID 76999454
(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one
CID 95398687
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
1-(4-bromophenyl)-2-(2,6-dimethoxyphenoxy)ethanone
CID 43799628
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
CID 4914745
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione (CID 71598368) is 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione is O=C(COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione?
The InChIKey is KVZRMCYHALLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO5/c23-13-7-5-12(6-8-13)17(24)11-28-18-10-9-16-19(22(18)27)21(26)15-4-2-1-3-14(15)20(16)25/h1-10,27H,11H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione?
2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione has a molecular weight of 437.25 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 71598368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).