ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate

C14H17NO4 — CID 17098084

IUPACethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C14H17NO4/c1-3-18-12-7-5-6-11(10-12)15-13(16)8-9-14(17)19-4-2/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVUILDTXUKPHFOT-CMDGGOBGSA-N
MW263.29 g/mol
LogP2.14
Rot. Bonds6

About ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate

ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate (PubChem CID 17098084) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
PubChem CID17098084
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C14H17NO4/c1-3-18-12-7-5-6-11(10-12)15-13(16)8-9-14(17)19-4-2/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+
InChIKeyVUILDTXUKPHFOT-CMDGGOBGSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-ethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227150
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17097399
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
ethyl (E)-4-oxo-4-[3-(propylcarbamoyl)anilino]but-2-enoate
CID 17222604
ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
CID 17222811
ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate
CID 43912125
(E)-N-(3-ethoxyphenyl)-2-methylbut-2-enamide
CID 134119682
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate (CID 17098084) is ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc(OCC)c1.
What is the InChIKey of ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate?
The InChIKey is VUILDTXUKPHFOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-12-7-5-6-11(10-12)15-13(16)8-9-14(17)19-4-2/h5-10H,3-4H2,1-2H3,(H,15,16)/b9-8+.
What are the key properties of ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate?
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 17098084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).