[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate

C14H11BrO6 — CID 139223123

IUPAC[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H11BrO6/c1-7(16)20-14(21-8(2)17)11-6-19-12-4-3-9(15)5-10(12)13(11)18/h3-6,14H,1-2H3
InChIKeyMTTBPNQRMVJUMA-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.68
Rot. Bonds3

About [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate

[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate (PubChem CID 139223123) has the molecular formula C14H11BrO6 and a molecular weight of 355.14 g/mol. Its IUPAC name is [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate
PubChem CID139223123
Molecular FormulaC14H11BrO6
Molecular Weight355.14 g/mol
Exact Mass353.97
IUPAC Name[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H11BrO6/c1-7(16)20-14(21-8(2)17)11-6-19-12-4-3-9(15)5-10(12)13(11)18/h3-6,14H,1-2H3
InChIKeyMTTBPNQRMVJUMA-UHFFFAOYSA-N
XLogP2.68
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-oxochromene-3-carboxylic acid
CID 2756898
ethyl 2-(5-bromo-1-benzofuran-3-yl)-3,3-dichloropropanoate
CID 67612249
5-bromo-3-methoxy-1-benzofuran
CID 83823580
2-(6-bromo-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 102452625
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl] acetate
CID 11358037
3-[(5-bromo-2-nitrophenyl)-hydroxymethyl]chromen-4-one
CID 101381623
6-bromo-3-(4-methylphenyl)sulfonylchromen-4-one
CID 154714736
(5-bromo-1-benzofuran-3-yl)methanol;ethane
CID 156725313
6-chloro-3-[dimethoxyphosphoryl(hydroxy)methyl]chromen-4-one
CID 10870873
1-(6-bromo-1-benzofuran-3-yl)propan-2-one
CID 82623219
ethyl 4-(6-bromo-4-oxochromen-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54580900

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate?
The IUPAC name of [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate (CID 139223123) is [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate?
The canonical SMILES for [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate is CC(=O)OC(OC(C)=O)c1coc2ccc(Br)cc2c1=O.
What is the InChIKey of [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate?
The InChIKey is MTTBPNQRMVJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO6/c1-7(16)20-14(21-8(2)17)11-6-19-12-4-3-9(15)5-10(12)13(11)18/h3-6,14H,1-2H3.
What are the key properties of [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate?
[acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate has a molecular weight of 355.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(6-bromo-4-oxochromen-3-yl)methyl] acetate is sourced from PubChem (CID 139223123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).