1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one

C14H17BrO4 — CID 124672649

IUPAC1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
SMILESCC(=O)COc1cccc(O[C@@H]2CCCCO2)c1Br
InChIInChI=1S/C14H17BrO4/c1-10(16)9-18-11-5-4-6-12(14(11)15)19-13-7-2-3-8-17-13/h4-6,13H,2-3,7-9H2,1H3/t13-/m1/s1
InChIKeyYUWCFTHZVWGPIP-CYBMUJFWSA-N
MW329.19 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one

1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one (PubChem CID 124672649) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
PubChem CID124672649
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
SMILESCC(=O)COc1cccc(O[C@@H]2CCCCO2)c1Br
InChIInChI=1S/C14H17BrO4/c1-10(16)9-18-11-5-4-6-12(14(11)15)19-13-7-2-3-8-17-13/h4-6,13H,2-3,7-9H2,1H3/t13-/m1/s1
InChIKeyYUWCFTHZVWGPIP-CYBMUJFWSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274
2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid
CID 22026145
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
3-[2-(oxan-2-yloxy)phenyl]benzamide
CID 139985534
ethyl 2-acetyloxy-3-[2-(oxan-2-yloxy)phenyl]propanoate
CID 175083067
2-(3-bromophenoxy)oxane
CID 5067264
2-methoxyimino-2-[2-(oxan-2-yloxy)phenyl]acetic acid
CID 140971142
2-(2-ethenylphenoxy)oxecane
CID 139905565
1-[2-(oxan-2-yloxy)-3-propan-2-ylphenyl]ethanone
CID 151712508
4-bromo-3,5-dimethoxy-N-[(2R)-oxan-2-yl]oxybenzamide
CID 52829220

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one?
The IUPAC name of 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one (CID 124672649) is 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one.
What is the SMILES notation for 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one?
The canonical SMILES for 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one is CC(=O)COc1cccc(O[C@@H]2CCCCO2)c1Br.
What is the InChIKey of 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one?
The InChIKey is YUWCFTHZVWGPIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-10(16)9-18-11-5-4-6-12(14(11)15)19-13-7-2-3-8-17-13/h4-6,13H,2-3,7-9H2,1H3/t13-/m1/s1.
What are the key properties of 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one?
1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one has a molecular weight of 329.19 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one is sourced from PubChem (CID 124672649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).