methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate

C12H12Br2ClNO4 — CID 76847714

IUPACmethyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCBr
InChIInChI=1S/C12H12Br2ClNO4/c1-6(17)16-10-8(15)5-7(12(18)19-2)11(9(10)14)20-4-3-13/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyDSGQFQSRBCHDNU-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate

methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate (PubChem CID 76847714) has the molecular formula C12H12Br2ClNO4 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate
PubChem CID76847714
Molecular FormulaC12H12Br2ClNO4
Molecular Weight429.49 g/mol
Exact Mass426.88
IUPAC Namemethyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCBr
InChIInChI=1S/C12H12Br2ClNO4/c1-6(17)16-10-8(15)5-7(12(18)19-2)11(9(10)14)20-4-3-13/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyDSGQFQSRBCHDNU-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate?
The IUPAC name of methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate (CID 76847714) is methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate.
What is the SMILES notation for methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate?
The canonical SMILES for methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate is COC(=O)c1cc(Cl)c(NC(C)=O)c(Br)c1OCCBr.
What is the InChIKey of methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate?
The InChIKey is DSGQFQSRBCHDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNO4/c1-6(17)16-10-8(15)5-7(12(18)19-2)11(9(10)14)20-4-3-13/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate?
methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate has a molecular weight of 429.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-bromo-2-(2-bromoethoxy)-5-chlorobenzoate is sourced from PubChem (CID 76847714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).