1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

C31H32N2O4 — CID 132537167

About 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione

1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132537167) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 132537167
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCN1C(=O)C(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)N(CCCC)C1=O
• InChI: InChI=1S/C31H32N2O4/c1-3-5-19-32-29(34)26(30(35)33(31(32)36)20-6-4-2)18-17-23-21-27(24-13-9-7-10-14-24)37-28(22-23)25-15-11-8-12-16-25/h7-18,21-22H,3-6,19-20H2,1-2H3
• InChIKey: VHOAIGMLOVDQOR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione (CID 132537167) is 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)C(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)N(CCCC)C1=O.

What is the InChIKey of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is VHOAIGMLOVDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-3-5-19-32-29(34)26(30(35)33(31(32)36)20-6-4-2)18-17-23-21-27(24-13-9-7-10-14-24)37-28(22-23)25-15-11-8-12-16-25/h7-18,21-22H,3-6,19-20H2,1-2H3.

What are the key properties of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione?

1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 496.61 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).