(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate

C20H18N2O3 — CID 5022752

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
SMILESCC(N)=C(C#N)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(22)18(12-21)19(23)13-25-20(24)11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10H,11,13,22H2,1H3
InChIKeyJFBRHXWAAWOOPA-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.76
Rot. Bonds6

About (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate

(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate (PubChem CID 5022752) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
PubChem CID5022752
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
SMILESCC(N)=C(C#N)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(22)18(12-21)19(23)13-25-20(24)11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10H,11,13,22H2,1H3
InChIKeyJFBRHXWAAWOOPA-UHFFFAOYSA-N
XLogP2.76
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate
CID 6511678
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 98618660
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-phenylphenyl)acetate
CID 7704319
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 6236216
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 98604261
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
CID 98696349
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate
CID 4020551
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
CID 6533680
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
CID 6223637
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2369177
2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate (CID 5022752) is (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate is CC(N)=C(C#N)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate?
The InChIKey is JFBRHXWAAWOOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(22)18(12-21)19(23)13-25-20(24)11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10H,11,13,22H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate?
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate has a molecular weight of 334.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 5022752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).