[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate

C21H18N2O4 — CID 6533680

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N2O4/c1-13-7-9-15(10-8-13)20(25)16-5-3-4-6-17(16)21(26)27-12-19(24)18(11-22)14(2)23/h3-10H,12,23H2,1-2H3/b18-14+
InChIKeyIQTQJTWEWSRZRC-NBVRZTHBSA-N
MW362.39 g/mol
LogP2.71
Rot. Bonds6

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate (PubChem CID 6533680) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
PubChem CID6533680
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18N2O4/c1-13-7-9-15(10-8-13)20(25)16-5-3-4-6-17(16)21(26)27-12-19(24)18(11-22)14(2)23/h3-10H,12,23H2,1-2H3/b18-14+
InChIKeyIQTQJTWEWSRZRC-NBVRZTHBSA-N
XLogP2.71
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.71
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

(2-amino-2-oxoethyl) 2-(4-methylbenzoyl)benzoate
CID 2370634
(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate
CID 2999729
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 6915517
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(furan-2-ylmethylamino)benzoate
CID 3592546
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
CID 6223637
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2353601
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554
(2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718093
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
CID 5022752
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate (CID 6533680) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate is C/C(N)=C(/C#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate?
The InChIKey is IQTQJTWEWSRZRC-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-13-7-9-15(10-8-13)20(25)16-5-3-4-6-17(16)21(26)27-12-19(24)18(11-22)14(2)23/h3-10H,12,23H2,1-2H3/b18-14+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate has a molecular weight of 362.39 g/mol, XLogP of 2.71, 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-methylbenzoyl)benzoate is sourced from PubChem (CID 6533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).