2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate

C30H21N2O6- — CID 2262917

About 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate

2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate (PubChem CID 2262917) has the molecular formula C30H21N2O6- and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
• PubChem CID: 2262917
• Molecular Formula: C30H21N2O6-
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
• SMILES: COc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1C(=O)[O-]
• InChI: InChI=1S/C30H22N2O6/c1-18-7-5-10-21(15-18)31-27(33)24(17-19-13-14-26(38-2)23(16-19)29(35)36)28(34)32(30(31)37)25-12-6-9-20-8-3-4-11-22(20)25/h3-17H,1-2H3,(H,35,36)/p-1/b24-17-
• InChIKey: HOYZNQSGPQDQHO-ULJHMMPZSA-M
• XLogP: 4.10
• TPSA: 107.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate?

The IUPAC name of 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate (CID 2262917) is 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate.

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

The canonical SMILES for 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate is COc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1C(=O)[O-].

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

The InChIKey is HOYZNQSGPQDQHO-ULJHMMPZSA-M. The full InChI is InChI=1S/C30H22N2O6/c1-18-7-5-10-21(15-18)31-27(33)24(17-19-13-14-26(38-2)23(16-19)29(35)36)28(34)32(30(31)37)25-12-6-9-20-8-3-4-11-22(20)25/h3-17H,1-2H3,(H,35,36)/p-1/b24-17-.

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

2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate has a molecular weight of 505.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[(Z)-[1-(3-methylphenyl)-3-naphthalen-1-yl-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2262917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).