diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate

C14H14BrClO5 — CID 91547923

IUPACdiethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
SMILESCCOC(=O)C=C(Oc1cccc(Cl)c1Br)C(=O)OCC
InChIInChI=1S/C14H14BrClO5/c1-3-19-12(17)8-11(14(18)20-4-2)21-10-7-5-6-9(16)13(10)15/h5-8H,3-4H2,1-2H3
InChIKeyVMMVIMUOSJDFJZ-UHFFFAOYSA-N
MW377.62 g/mol
LogP3.49
Rot. Bonds6

About diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate

diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate (PubChem CID 91547923) has the molecular formula C14H14BrClO5 and a molecular weight of 377.62 g/mol. Its IUPAC name is diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
PubChem CID91547923
Molecular FormulaC14H14BrClO5
Molecular Weight377.62 g/mol
Exact Mass375.97
IUPAC Namediethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
SMILESCCOC(=O)C=C(Oc1cccc(Cl)c1Br)C(=O)OCC
InChIInChI=1S/C14H14BrClO5/c1-3-19-12(17)8-11(14(18)20-4-2)21-10-7-5-6-9(16)13(10)15/h5-8H,3-4H2,1-2H3
InChIKeyVMMVIMUOSJDFJZ-UHFFFAOYSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate 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 diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate?
The IUPAC name of diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate (CID 91547923) is diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate.
What is the SMILES notation for diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate?
The canonical SMILES for diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate is CCOC(=O)C=C(Oc1cccc(Cl)c1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate?
The InChIKey is VMMVIMUOSJDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO5/c1-3-19-12(17)8-11(14(18)20-4-2)21-10-7-5-6-9(16)13(10)15/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate?
diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate has a molecular weight of 377.62 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate is sourced from PubChem (CID 91547923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).