ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate

C19H22N2O6 — CID 121307589

IUPACethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(C)=O)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H22N2O6/c1-3-27-15(23)10-12-19(11-9-13(2)22)16(24)20-18(26)21(17(19)25)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,20,24,26)
InChIKeyOVFHJOVVMMQZNS-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.97
Rot. Bonds8

About ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate

ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate (PubChem CID 121307589) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate
PubChem CID121307589
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(C)=O)C(=O)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C19H22N2O6/c1-3-27-15(23)10-12-19(11-9-13(2)22)16(24)20-18(26)21(17(19)25)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,20,24,26)
InChIKeyOVFHJOVVMMQZNS-UHFFFAOYSA-N
XLogP1.97
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate (CID 121307589) is ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(C)=O)C(=O)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate?
The InChIKey is OVFHJOVVMMQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-3-27-15(23)10-12-19(11-9-13(2)22)16(24)20-18(26)21(17(19)25)14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,20,24,26).
What are the key properties of ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate?
ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate has a molecular weight of 374.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,4,6-trioxo-5-(3-oxobutyl)-1-phenyl-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 121307589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).