ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate

C13H13BrO3 — CID 5388614

IUPACethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C13H13BrO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3/b12-8-
InChIKeyXKZMBCNYDBPYID-WQLSENKSSA-N
MW297.15 g/mol
LogP2.98
Rot. Bonds4

About ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate (PubChem CID 5388614) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
PubChem CID5388614
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C13H13BrO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3/b12-8-
InChIKeyXKZMBCNYDBPYID-WQLSENKSSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate 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 (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2309823
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate (CID 5388614) is ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1ccc(Br)cc1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate?
The InChIKey is XKZMBCNYDBPYID-WQLSENKSSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3/b12-8-.
What are the key properties of ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate has a molecular weight of 297.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 5388614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).