(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide

C13H14N2O2 — CID 139566409

IUPAC(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide
SMILESCCOc1cccc(C/C=C(\C#N)C(N)=O)c1
InChIInChI=1S/C13H14N2O2/c1-2-17-12-5-3-4-10(8-12)6-7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H2,15,16)/b11-7+
InChIKeyXCPONXOITKDBHG-YRNVUSSQSA-N
MW230.27 g/mol
LogP1.56
Rot. Bonds5

About (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide

(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide (PubChem CID 139566409) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide
PubChem CID139566409
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide
SMILESCCOc1cccc(C/C=C(\C#N)C(N)=O)c1
InChIInChI=1S/C13H14N2O2/c1-2-17-12-5-3-4-10(8-12)6-7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H2,15,16)/b11-7+
InChIKeyXCPONXOITKDBHG-YRNVUSSQSA-N
XLogP1.56
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19180348
ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
CID 177307249
2-(3-ethoxyphenyl)acetyl chloride
CID 22994163
2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
2-(3-ethoxyphenyl)ethanimidamide
CID 4114058
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide?
The IUPAC name of (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide (CID 139566409) is (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide is CCOc1cccc(C/C=C(\C#N)C(N)=O)c1.
What is the InChIKey of (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide?
The InChIKey is XCPONXOITKDBHG-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-17-12-5-3-4-10(8-12)6-7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H2,15,16)/b11-7+.
What are the key properties of (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide?
(E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide has a molecular weight of 230.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-4-(3-ethoxyphenyl)but-2-enamide is sourced from PubChem (CID 139566409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).