(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

C17H12BrClFNO4 — CID 91737465

IUPAC(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C17H12BrClFNO4/c1-24-15-4-2-10(19)8-13(15)21-16(22)6-7-17(23)25-14-5-3-11(20)9-12(14)18/h2-9H,1H3,(H,21,22)/b7-6+
InChIKeyQDOQKHFSYBGXTR-VOTSOKGWSA-N
MW428.64 g/mol
LogP4.35
Rot. Bonds5

About (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 91737465) has the molecular formula C17H12BrClFNO4 and a molecular weight of 428.64 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID91737465
Molecular FormulaC17H12BrClFNO4
Molecular Weight428.64 g/mol
Exact Mass426.96
IUPAC Name(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(F)cc1Br
InChIInChI=1S/C17H12BrClFNO4/c1-24-15-4-2-10(19)8-13(15)21-16(22)6-7-17(23)25-14-5-3-11(20)9-12(14)18/h2-9H,1H3,(H,21,22)/b7-6+
InChIKeyQDOQKHFSYBGXTR-VOTSOKGWSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate 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 (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (CID 91737465) is (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is QDOQKHFSYBGXTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12BrClFNO4/c1-24-15-4-2-10(19)8-13(15)21-16(22)6-7-17(23)25-14-5-3-11(20)9-12(14)18/h2-9H,1H3,(H,21,22)/b7-6+.
What are the key properties of (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
(2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 428.64 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91737465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).