6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one

C32H42BBrO6 — CID 162265916

IUPAC6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1.CCC1(CC)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C19H27BO4.C13H15BrO2/c1-7-19(8-2)12-15(21)14-11-13(9-10-16(14)22-19)20-23-17(3,4)18(5,6)24-20;1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h9-11H,7-8,12H2,1-6H3;5-7H,3-4,8H2,1-2H3
InChIKeyZZWYFRYOGLQSEN-UHFFFAOYSA-N
MW613.40 g/mol
LogP7.48
Rot. Bonds5

About 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one

6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one (PubChem CID 162265916) has the molecular formula C32H42BBrO6 and a molecular weight of 613.40 g/mol. Its IUPAC name is 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
PubChem CID162265916
Molecular FormulaC32H42BBrO6
Molecular Weight613.40 g/mol
Exact Mass612.23
IUPAC Name6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one
SMILESCCC1(CC)CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1.CCC1(CC)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C19H27BO4.C13H15BrO2/c1-7-19(8-2)12-15(21)14-11-13(9-10-16(14)22-19)20-23-17(3,4)18(5,6)24-20;1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h9-11H,7-8,12H2,1-6H3;5-7H,3-4,8H2,1-2H3
InChIKeyZZWYFRYOGLQSEN-UHFFFAOYSA-N
XLogP7.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.40
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 159214413
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
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2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
CID 114674210
2,2-diethyl-7-fluoro-3H-chromen-4-one
CID 67362507
6-bromo-3'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 58424743
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676846
1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 160638542
2-bromo-12-chloro-6-cyclopropyl-6H-indolo[1,2-c][1,3]benzoxazine;12-chloro-6-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
CID 159678901
6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114674156

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The IUPAC name of 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one (CID 162265916) is 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The canonical SMILES for 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one is CCC1(CC)CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1.CCC1(CC)CC(=O)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
The InChIKey is ZZWYFRYOGLQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO4.C13H15BrO2/c1-7-19(8-2)12-15(21)14-11-13(9-10-16(14)22-19)20-23-17(3,4)18(5,6)24-20;1-3-13(4-2)8-11(15)10-7-9(14)5-6-12(10)16-13/h9-11H,7-8,12H2,1-6H3;5-7H,3-4,8H2,1-2H3.
What are the key properties of 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one?
6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one has a molecular weight of 613.40 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-diethyl-3H-chromen-4-one;2,2-diethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-chromen-4-one is sourced from PubChem (CID 162265916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).