ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate

C14H15BrO5 — CID 155307381

IUPACethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(Br)C(=O)OCC)cc1
InChIInChI=1S/C14H15BrO5/c1-3-19-13(17)10-7-5-9(6-8-10)12(16)11(15)14(18)20-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyIDCZZGLXBWXLCK-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.37
Rot. Bonds6

About ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate

ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate (PubChem CID 155307381) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
PubChem CID155307381
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Nameethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)C(Br)C(=O)OCC)cc1
InChIInChI=1S/C14H15BrO5/c1-3-19-13(17)10-7-5-9(6-8-10)12(16)11(15)14(18)20-4-2/h5-8,11H,3-4H2,1-2H3
InChIKeyIDCZZGLXBWXLCK-UHFFFAOYSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate?
The IUPAC name of ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate (CID 155307381) is ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate.
What is the SMILES notation for ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate?
The canonical SMILES for ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate is CCOC(=O)c1ccc(C(=O)C(Br)C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate?
The InChIKey is IDCZZGLXBWXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-3-19-13(17)10-7-5-9(6-8-10)12(16)11(15)14(18)20-4-2/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate?
ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate has a molecular weight of 343.17 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate is sourced from PubChem (CID 155307381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).