2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone

C14H17BrO3 — CID 114964723

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(C)O2)cc1Br
InChIInChI=1S/C14H17BrO3/c1-9-3-5-14(18-9)12(16)8-10-4-6-13(17-2)11(15)7-10/h4,6-7,9,14H,3,5,8H2,1-2H3
InChIKeyGLHRVVDFGQMWOL-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.14
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone (PubChem CID 114964723) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone
PubChem CID114964723
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(C)O2)cc1Br
InChIInChI=1S/C14H17BrO3/c1-9-3-5-14(18-9)12(16)8-10-4-6-13(17-2)11(15)7-10/h4,6-7,9,14H,3,5,8H2,1-2H3
InChIKeyGLHRVVDFGQMWOL-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116549371
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580920
2-(4-tert-butylphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114967922
2-(3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 81330350
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone (CID 114964723) is 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone is COc1ccc(CC(=O)C2CCC(C)O2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone?
The InChIKey is GLHRVVDFGQMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-3-5-14(18-9)12(16)8-10-4-6-13(17-2)11(15)7-10/h4,6-7,9,14H,3,5,8H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone is sourced from PubChem (CID 114964723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).