[4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate

C36H38N6O9 — CID 155065633

About [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate

[4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 155065633) has the molecular formula C36H38N6O9 and a molecular weight of 698.73 g/mol. Its IUPAC name is [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
• PubChem CID: 155065633
• Molecular Formula: C36H38N6O9
• Molecular Weight: 698.73 g/mol
• Exact Mass: 698.27
• IUPAC Name: [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCOc1ccc(Nc2nc(Nc3ccc(OCOC(=O)C(=C)C)cc3)nc(Nc3ccc(OCOC(O)C(=C)C)cc3)n2)cc1
• InChI: InChI=1S/C36H38N6O9/c1-22(2)31(43)49-19-46-28-13-7-25(8-14-28)37-34-40-35(38-26-9-15-29(16-10-26)47-20-50-32(44)23(3)4)42-36(41-34)39-27-11-17-30(18-12-27)48-21-51-33(45)24(5)6/h7-18,31,43H,1,3,5,19-21H2,2,4,6H3,(H3,37,38,39,40,41,42)
• InChIKey: VJIUMEHOUVPDEO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 184.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate (CID 155065633) is [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc(Nc2nc(Nc3ccc(OCOC(=O)C(=C)C)cc3)nc(Nc3ccc(OCOC(O)C(=C)C)cc3)n2)cc1.

What is the InChIKey of [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

The InChIKey is VJIUMEHOUVPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O9/c1-22(2)31(43)49-19-46-28-13-7-25(8-14-28)37-34-40-35(38-26-9-15-29(16-10-26)47-20-50-32(44)23(3)4)42-36(41-34)39-27-11-17-30(18-12-27)48-21-51-33(45)24(5)6/h7-18,31,43H,1,3,5,19-21H2,2,4,6H3,(H3,37,38,39,40,41,42).

What are the key properties of [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate?

[4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 698.73 g/mol, XLogP of 6.26, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]anilino]-6-[4-(2-methylprop-2-enoyloxymethoxy)anilino]-1,3,5-triazin-2-yl]amino]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 155065633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).