2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile

C30H21N3O4 — CID 21378017

About 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile

2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile (PubChem CID 21378017) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
• PubChem CID: 21378017
• Molecular Formula: C30H21N3O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
• SMILES: Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O
• InChI: InChI=1S/C30H21N3O4/c1-19-8-2-7-13-26(19)33-29(35)25(28(34)32-30(33)36)16-24-23-12-6-5-9-20(23)14-15-27(24)37-18-22-11-4-3-10-21(22)17-31/h2-16H,18H2,1H3,(H,32,34,36)/b25-16+
• InChIKey: IJOPAHMPDQBSNT-PCLIKHOPSA-N
• XLogP: 5.27
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The IUPAC name of 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile (CID 21378017) is 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The canonical SMILES for 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O.

What is the InChIKey of 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

The InChIKey is IJOPAHMPDQBSNT-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H21N3O4/c1-19-8-2-7-13-26(19)33-29(35)25(28(34)32-30(33)36)16-24-23-12-6-5-9-20(23)14-15-27(24)37-18-22-11-4-3-10-21(22)17-31/h2-16H,18H2,1H3,(H,32,34,36)/b25-16+.

What are the key properties of 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile?

2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile has a molecular weight of 487.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 21378017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).