methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C30H27N3O8 — CID 126271906

About methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 126271906) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• PubChem CID: 126271906
• Molecular Formula: C30H27N3O8
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.18
• IUPAC Name: methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4C)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H27N3O8/c1-17-5-11-23(18(2)13-17)31-26(34)16-41-24-12-6-19(15-25(24)39-3)14-22-27(35)32-30(38)33(28(22)36)21-9-7-20(8-10-21)29(37)40-4/h5-15H,16H2,1-4H3,(H,31,34)(H,32,35,38)/b22-14-
• InChIKey: OHJWTYDLPBKGFW-HMAPJEAMSA-N
• XLogP: 3.78
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The IUPAC name of methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 126271906) is methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4C)c(OC)c3)C2=O)cc1.

What is the InChIKey of methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

The InChIKey is OHJWTYDLPBKGFW-HMAPJEAMSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-17-5-11-23(18(2)13-17)31-26(34)16-41-24-12-6-19(15-25(24)39-3)14-22-27(35)32-30(38)33(28(22)36)21-9-7-20(8-10-21)29(37)40-4/h5-15H,16H2,1-4H3,(H,31,34)(H,32,35,38)/b22-14-.

What are the key properties of methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?

methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 557.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 126271906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).