Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate

C₁₉H₂₂N₂O₆ — CID 154955626

About Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate

Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate (PubChem CID 154955626) has the molecular formula C₁₉H₂₂N₂O₆ and a molecular weight of 374.39 g/mol. Its IUPAC name is prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
• PubChem CID: 154955626
• Molecular Formula: C₁₉H₂₂N₂O₆
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.15
• IUPAC Name: prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
• SMILES: C=CCOC(=O)C1(CCC(=O)OC)CNCN(C(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C19H22N2O6/c1-3-11-27-18(25)19(10-9-15(22)26-2)12-20-13-21(17(19)24)16(23)14-7-5-4-6-8-14/h3-8,20H,1,9-13H2,2H3
• InChIKey: INYLOZIUYNXERA-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate?

The IUPAC name of Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate (CID 154955626) is prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate is C=CCOC(=O)C1(CCC(=O)OC)CNCN(C(=O)c2ccccc2)C1=O.

What is the InChIKey of Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate?

The InChIKey is INYLOZIUYNXERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-3-11-27-18(25)19(10-9-15(22)26-2)12-20-13-21(17(19)24)16(23)14-7-5-4-6-8-14/h3-8,20H,1,9-13H2,2H3.

What are the key properties of Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate?

Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 154955626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154955626 — identifiers, structure, computed properties (public domain)

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