[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate

C15H16N2O4 — CID 6511678

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)/C(C#N)=C(\C)N)cc1
InChIInChI=1S/C15H16N2O4/c1-10(17)13(8-16)14(18)9-21-15(19)7-11-3-5-12(20-2)6-4-11/h3-6H,7,9,17H2,1-2H3/b13-10+
InChIKeyFUQHCHXPSCMRNK-JLHYYAGUSA-N
MW288.30 g/mol
LogP1.11
Rot. Bonds6

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate (PubChem CID 6511678) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate
PubChem CID6511678
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)/C(C#N)=C(\C)N)cc1
InChIInChI=1S/C15H16N2O4/c1-10(17)13(8-16)14(18)9-21-15(19)7-11-3-5-12(20-2)6-4-11/h3-6H,7,9,17H2,1-2H3/b13-10+
InChIKeyFUQHCHXPSCMRNK-JLHYYAGUSA-N
XLogP1.11
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
CID 5022752
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 98618660
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 9201254
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
2-[2-(4-methoxyphenyl)acetyl]oxyethyl 2-methylprop-2-enoate
CID 118031006
prop-1-en-2-yl 2-(4-methoxyphenyl)acetate
CID 89069215
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
[2-oxo-2-(4-phenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 8011307
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 8009828
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 2519882

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate (CID 6511678) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)/C(C#N)=C(\C)N)cc1.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is FUQHCHXPSCMRNK-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(17)13(8-16)14(18)9-21-15(19)7-11-3-5-12(20-2)6-4-11/h3-6H,7,9,17H2,1-2H3/b13-10+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 288.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 6511678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).