ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate

C13H13NO4 — CID 154529262

IUPACethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(N)c1ccc(C=O)cc1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)12(16)7-11(14)10-5-3-9(8-15)4-6-10/h3-8H,2,14H2,1H3
InChIKeyAWBGGXQNANNXPL-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.93
Rot. Bonds5

About ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate

ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate (PubChem CID 154529262) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate
PubChem CID154529262
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(N)c1ccc(C=O)cc1
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)12(16)7-11(14)10-5-3-9(8-15)4-6-10/h3-8H,2,14H2,1H3
InChIKeyAWBGGXQNANNXPL-UHFFFAOYSA-N
XLogP0.93
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate 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

Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57117046
Ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57237777
4-(1-Aminoethenyl)benzaldehyde
CID 89321347
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
ethyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165119
3-(4-Carbamoylphenyl)-2-oxopropyl acetate
CID 16100195
Ethyl 4-amino-2-oxo-4-phenylbut-3-enoate
CID 71327695
4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721538
Ethyl 2-(4-carbamoylphenyl)-2-oxoacetate
CID 117315233
Ethyl 4-(4-carbamoylphenyl)but-3-enoate
CID 170796237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate (CID 154529262) is ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(N)c1ccc(C=O)cc1.
What is the InChIKey of ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate?
The InChIKey is AWBGGXQNANNXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-18-13(17)12(16)7-11(14)10-5-3-9(8-15)4-6-10/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate?
ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate has a molecular weight of 247.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 154529262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).