[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

C17H19BrO4 — CID 24773321

IUPAC[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C17H19BrO4/c1-17(2,3)16(20)21-10-13-8-9-14(15(19)22-13)11-4-6-12(18)7-5-11/h4-7,9,13H,8,10H2,1-3H3
InChIKeyFZTRGQAPGRFZKW-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.74
Rot. Bonds3

About [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate

[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24773321) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID24773321
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Name[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CC=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C17H19BrO4/c1-17(2,3)16(20)21-10-13-8-9-14(15(19)22-13)11-4-6-12(18)7-5-11/h4-7,9,13H,8,10H2,1-3H3
InChIKeyFZTRGQAPGRFZKW-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R,4S,5R,6R)-6-(4-bromophenyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90239755
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[5-(2,4-dichlorophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 24773503
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
CID 118152710
(4-methylidene-5-oxooxolan-2-yl)methyl 2,2,4,4-tetramethylpentanoate
CID 163662922
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S)-4-ethenyl-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10868345
[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163902189
[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10250623

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate (CID 24773321) is [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CC=C(c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FZTRGQAPGRFZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO4/c1-17(2,3)16(20)21-10-13-8-9-14(15(19)22-13)11-4-6-12(18)7-5-11/h4-7,9,13H,8,10H2,1-3H3.
What are the key properties of [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate?
[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 367.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24773321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).