ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate

C13H13NO4 — CID 54598149

IUPACethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N)Oc2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-17-11(15)7-8-13(14)12(16)9-5-3-4-6-10(9)18-13/h3-8H,2,14H2,1H3/b8-7+
InChIKeyVTRPYLXKYFLXTF-BQYQJAHWSA-N
MW247.25 g/mol
LogP1.04
Rot. Bonds3

About ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate

ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate (PubChem CID 54598149) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
PubChem CID54598149
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(N)Oc2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-17-11(15)7-8-13(14)12(16)9-5-3-4-6-10(9)18-13/h3-8H,2,14H2,1H3/b8-7+
InChIKeyVTRPYLXKYFLXTF-BQYQJAHWSA-N
XLogP1.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-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

Related Compounds

ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
CID 154720830
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate (CID 54598149) is ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1(N)Oc2ccccc2C1=O.
What is the InChIKey of ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate?
The InChIKey is VTRPYLXKYFLXTF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-11(15)7-8-13(14)12(16)9-5-3-4-6-10(9)18-13/h3-8H,2,14H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate?
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 54598149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).