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

C19H22N2O6 — CID 154955626

IUPACprop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
SMILESC=CCOC(=O)C1(CCC(=O)OC)CNCN(C(=O)c2ccccc2)C1=O
InChIInChI=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
InChIKeyINYLOZIUYNXERA-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.88
Rot. Bonds7

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 Nameprop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
PubChem CID154955626
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameprop-2-enyl 1-benzoyl-5-(3-methoxy-3-oxopropyl)-6-oxo-1,3-diazinane-5-carboxylate
SMILESC=CCOC(=O)C1(CCC(=O)OC)CNCN(C(=O)c2ccccc2)C1=O
InChIInChI=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
InChIKeyINYLOZIUYNXERA-UHFFFAOYSA-N
XLogP0.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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).