2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one

C35H35Cl4N7O5 — CID 145098467

About 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 145098467) has the molecular formula C35H35Cl4N7O5 and a molecular weight of 775.52 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one
• PubChem CID: 145098467
• Molecular Formula: C35H35Cl4N7O5
• Molecular Weight: 775.52 g/mol
• Exact Mass: 773.15
• IUPAC Name: 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5ncc(Cl)c(Cl)c5=O)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
• InChI: InChI=1S/C35H35Cl4N7O5/c1-3-22(2)46-34(48)44(21-43-46)26-9-5-24(6-10-26)40-14-15-41-25-7-11-27(12-8-25)49-18-28-19-50-35(51-28,29-13-4-23(36)16-30(29)37)20-45-33(47)32(39)31(38)17-42-45/h4-13,16-17,21-22,28,40-41H,3,14-15,18-20H2,1-2H3/t22?,28-,35-/m1/s1
• InChIKey: CPJNOKYZZHWKCM-BAVXLJSLSA-N
• XLogP: 7.05
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.52
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one?

The IUPAC name of 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one (CID 145098467) is 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one.

What is the SMILES notation for 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one?

The canonical SMILES for 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one is CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5ncc(Cl)c(Cl)c5=O)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O.

What is the InChIKey of 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one?

The InChIKey is CPJNOKYZZHWKCM-BAVXLJSLSA-N. The full InChI is InChI=1S/C35H35Cl4N7O5/c1-3-22(2)46-34(48)44(21-43-46)26-9-5-24(6-10-26)40-14-15-41-25-7-11-27(12-8-25)49-18-28-19-50-35(51-28,29-13-4-23(36)16-30(29)37)20-45-33(47)32(39)31(38)17-42-45/h4-13,16-17,21-22,28,40-41H,3,14-15,18-20H2,1-2H3/t22?,28-,35-/m1/s1.

What are the key properties of 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one?

2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 775.52 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R)-4-[[4-[2-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)anilino]ethylamino]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 145098467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).