ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate

C13H14Br2O3 — CID 134631936

IUPACethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CCBr)cc1Br
InChIInChI=1S/C13H14Br2O3/c1-2-18-13(17)8-9-3-4-10(7-11(9)15)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyWYRRPCJQHFGGPE-UHFFFAOYSA-N
MW378.06 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate

ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate (PubChem CID 134631936) has the molecular formula C13H14Br2O3 and a molecular weight of 378.06 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
PubChem CID134631936
Molecular FormulaC13H14Br2O3
Molecular Weight378.06 g/mol
Exact Mass375.93
IUPAC Nameethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)CCBr)cc1Br
InChIInChI=1S/C13H14Br2O3/c1-2-18-13(17)8-9-3-4-10(7-11(9)15)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyWYRRPCJQHFGGPE-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-[3-[5-(3-bromopropanoyl)-2-methoxyphenyl]phenyl]acetate
CID 11795555
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate (CID 134631936) is ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(=O)CCBr)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate?
The InChIKey is WYRRPCJQHFGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O3/c1-2-18-13(17)8-9-3-4-10(7-11(9)15)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate?
ethyl 2-[2-bromo-4-(3-bromopropanoyl)phenyl]acetate has a molecular weight of 378.06 g/mol, XLogP of 3.52, 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-4-(3-bromopropanoyl)phenyl]acetate is sourced from PubChem (CID 134631936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).