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

C29H38N2O3 — CID 23222752

IUPAC[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(OC(=O)CCC)nn1)C(CC)(CC)CCO2
InChIInChI=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
InChIKeyONJMXTNXLVUIAG-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.55
Rot. Bonds10

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 CID23222752
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(OC(=O)CCC)nn1)C(CC)(CC)CCO2
InChIInChI=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
InChIKeyONJMXTNXLVUIAG-UHFFFAOYSA-N
XLogP6.55
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).