6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one

C15H19BrO3 — CID 143944320

IUPAC6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
SMILESCCCCC1(COC)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C15H19BrO3/c1-3-4-7-15(10-18-2)9-13(17)12-8-11(16)5-6-14(12)19-15/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyAOJSEQLLEOGXIZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.99
Rot. Bonds5

About 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one

6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one (PubChem CID 143944320) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
PubChem CID143944320
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one
SMILESCCCCC1(COC)CC(=O)c2cc(Br)ccc2O1
InChIInChI=1S/C15H19BrO3/c1-3-4-7-15(10-18-2)9-13(17)12-8-11(16)5-6-14(12)19-15/h5-6,8H,3-4,7,9-10H2,1-2H3
InChIKeyAOJSEQLLEOGXIZ-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
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
6-bromo-1',1',5',5'-tetramethylspiro[3H-chromene-2,3'-cyclohexane]-4-one
CID 114674411
ethyl 3-(7-bromo-2-ethyl-4-oxo-3H-chromen-2-yl)propanoate
CID 142122616
6-bromo-2-methyl-2-(2-phenylethyl)-3H-chromen-4-one
CID 114674210
6-bromo-2'-propylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114674156
6-bromo-3'-ethylspiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 58424743
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
(4S)-6-bromo-2-butyl-2-ethyl-3,4-dihydrochromen-4-amine
CID 104947246
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
6-bromo-2-ethyl-2-(methoxymethyl)-3,4-dihydrochromen-4-ol
CID 114715563
2,2-diethyl-6-isocyano-3H-chromen-4-one
CID 159214413

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one?
The IUPAC name of 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one (CID 143944320) is 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one.
What is the SMILES notation for 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one?
The canonical SMILES for 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one is CCCCC1(COC)CC(=O)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one?
The InChIKey is AOJSEQLLEOGXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-3-4-7-15(10-18-2)9-13(17)12-8-11(16)5-6-14(12)19-15/h5-6,8H,3-4,7,9-10H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one?
6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one has a molecular weight of 327.22 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-2-(methoxymethyl)-3H-chromen-4-one is sourced from PubChem (CID 143944320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).