(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide

C13H14N2O4 — CID 6022139

IUPAC(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCO/C(O)=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C13H14N2O4/c1-3-19-13(17)11(8-14)12(16)15-9-4-6-10(18-2)7-5-9/h4-7,17H,3H2,1-2H3,(H,15,16)/b13-11+
InChIKeyAOTQFBWUBAERNS-ACCUITESSA-N
MW262.26 g/mol
LogP1.96
Rot. Bonds5

About (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6022139) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID6022139
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCO/C(O)=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C13H14N2O4/c1-3-19-13(17)11(8-14)12(16)15-9-4-6-10(18-2)7-5-9/h4-7,17H,3H2,1-2H3,(H,15,16)/b13-11+
InChIKeyAOTQFBWUBAERNS-ACCUITESSA-N
XLogP1.96
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.96
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'}

Analyze (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
(E)-2-cyano-3-(4-methoxyanilino)but-2-enamide
CID 793537
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 5-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9365671
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828662
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide (CID 6022139) is (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide is CCO/C(O)=C(\C#N)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AOTQFBWUBAERNS-ACCUITESSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-19-13(17)11(8-14)12(16)15-9-4-6-10(18-2)7-5-9/h4-7,17H,3H2,1-2H3,(H,15,16)/b13-11+.
What are the key properties of (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 262.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-ethoxy-3-hydroxy-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).