ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate

C14H14N2O4 — CID 54704706

IUPACethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)c1ccccc1NC(C)=O
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)11(8-15)13(18)10-6-4-5-7-12(10)16-9(2)17/h4-7,18H,3H2,1-2H3,(H,16,17)/b13-11+
InChIKeyWTJKUEHIGUFDFB-ACCUITESSA-N
MW274.28 g/mol
LogP2.00
Rot. Bonds4

About ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate

ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate (PubChem CID 54704706) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
PubChem CID54704706
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/O)c1ccccc1NC(C)=O
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)11(8-15)13(18)10-6-4-5-7-12(10)16-9(2)17/h4-7,18H,3H2,1-2H3,(H,16,17)/b13-11+
InChIKeyWTJKUEHIGUFDFB-ACCUITESSA-N
XLogP2.00
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
CID 5182354
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54680763
triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
CID 68831464
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-3-(2-carbamothioylhydrazinyl)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 134934650
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate (CID 54704706) is ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate is CCOC(=O)/C(C#N)=C(/O)c1ccccc1NC(C)=O.
What is the InChIKey of ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate?
The InChIKey is WTJKUEHIGUFDFB-ACCUITESSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(19)11(8-15)13(18)10-6-4-5-7-12(10)16-9(2)17/h4-7,18H,3H2,1-2H3,(H,16,17)/b13-11+.
What are the key properties of ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate?
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54704706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).