ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate

C26H28N2O7 — CID 121307925

IUPACethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H28N2O7/c1-3-34-21(29)15-17-26(18-16-22(30)35-4-2)23(31)27(19-11-7-5-8-12-19)25(33)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyJUXUFUSHKDEMAC-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.86
Rot. Bonds10

About ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate

ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate (PubChem CID 121307925) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
PubChem CID121307925
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Nameethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H28N2O7/c1-3-34-21(29)15-17-26(18-16-22(30)35-4-2)23(31)27(19-11-7-5-8-12-19)25(33)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3
InChIKeyJUXUFUSHKDEMAC-UHFFFAOYSA-N
XLogP3.86
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The IUPAC name of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate (CID 121307925) is ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
The InChIKey is JUXUFUSHKDEMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-3-34-21(29)15-17-26(18-16-22(30)35-4-2)23(31)27(19-11-7-5-8-12-19)25(33)28(24(26)32)20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3.
What are the key properties of ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate?
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate has a molecular weight of 480.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl]propanoate is sourced from PubChem (CID 121307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).