[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate

C29H38N2O3 — CID 23222752

About [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate

[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate (PubChem CID 23222752) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate.

Molecular Properties

• Compound Name: [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
• PubChem CID: 23222752
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(OC(=O)CCC)nn1)C(CC)(CC)CCO2
• InChI: InChI=1S/C29H38N2O3/c1-5-9-10-11-13-22-21-26-25(29(7-3,8-4)18-19-33-26)20-23(22)14-15-24-16-17-27(31-30-24)34-28(32)12-6-2/h16-17,20-21H,5-13,18-19H2,1-4H3
• InChIKey: ONJMXTNXLVUIAG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?

The IUPAC name of [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate (CID 23222752) is [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate.

What is the SMILES notation for [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?

The canonical SMILES for [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate is CCCCCCc1cc2c(cc1C#Cc1ccc(OC(=O)CCC)nn1)C(CC)(CC)CCO2.

What is the InChIKey of [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?

The InChIKey is ONJMXTNXLVUIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-5-9-10-11-13-22-21-26-25(29(7-3,8-4)18-19-33-26)20-23(22)14-15-24-16-17-27(31-30-24)34-28(32)12-6-2/h16-17,20-21H,5-13,18-19H2,1-4H3.

What are the key properties of [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?

[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate has a molecular weight of 462.63 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate is sourced from PubChem (CID 23222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).