diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate

C47H43ClN6O6 — CID 139613707

About diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate

diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate (PubChem CID 139613707) has the molecular formula C47H43ClN6O6 and a molecular weight of 823.35 g/mol. Its IUPAC name is diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate
• PubChem CID: 139613707
• Molecular Formula: C47H43ClN6O6
• Molecular Weight: 823.35 g/mol
• Exact Mass: 822.29
• IUPAC Name: diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate
• SMILES: CCCOc1nn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)c(Cl)c1C(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C47H43ClN6O6/c1-4-30-60-43-39(40(45(56)58-5-2)46(57)59-6-3)41(48)44(55)53(50-43)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)42-49-51-52-54(42)47(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29,40H,4-6,30-31H2,1-3H3
• InChIKey: ZRHOVMFGVJMHGC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 140.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.35
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate?

The IUPAC name of diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate (CID 139613707) is diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate.

What is the SMILES notation for diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate?

The canonical SMILES for diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate is CCCOc1nn(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)c(Cl)c1C(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate?

The InChIKey is ZRHOVMFGVJMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43ClN6O6/c1-4-30-60-43-39(40(45(56)58-5-2)46(57)59-6-3)41(48)44(55)53(50-43)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)42-49-51-52-54(42)47(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29,40H,4-6,30-31H2,1-3H3.

What are the key properties of diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate?

diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate has a molecular weight of 823.35 g/mol, XLogP of 8.10, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate is sourced from PubChem (CID 139613707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).