ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate

C13H15BrO3 — CID 134631902

IUPACethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCC=O)c1Br
InChIInChI=1S/C13H15BrO3/c1-2-17-12(16)9-11-6-3-5-10(13(11)14)7-4-8-15/h3,5-6,8H,2,4,7,9H2,1H3
InChIKeyXUJWFTJIKIVEDD-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate

ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate (PubChem CID 134631902) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
PubChem CID134631902
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCC=O)c1Br
InChIInChI=1S/C13H15BrO3/c1-2-17-12(16)9-11-6-3-5-10(13(11)14)7-4-8-15/h3,5-6,8H,2,4,7,9H2,1H3
InChIKeyXUJWFTJIKIVEDD-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
ethyl 2-(2-amino-3-bromo-4-pyridinyl)acetate
CID 133098465
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate (CID 134631902) is ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate is CCOC(=O)Cc1cccc(CCC=O)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate?
The InChIKey is XUJWFTJIKIVEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-17-12(16)9-11-6-3-5-10(13(11)14)7-4-8-15/h3,5-6,8H,2,4,7,9H2,1H3.
What are the key properties of ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate?
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate has a molecular weight of 299.16 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate is sourced from PubChem (CID 134631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).