[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate

C24H28N2O3 — CID 23174294

IUPAC[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
SMILESCCCC(=O)Oc1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nn1
InChIInChI=1S/C24H28N2O3/c1-7-8-22(27)28-21-12-11-18(25-26-21)10-9-17-14-19-20(13-16(17)2)29-24(5,6)15-23(19,3)4/h11-14H,7-8,15H2,1-6H3
InChIKeyQADLEKKBDDDJHV-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.73
Rot. Bonds3

About [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate

[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate (PubChem CID 23174294) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate.

Molecular Properties

Compound Name[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
PubChem CID23174294
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate
SMILESCCCC(=O)Oc1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nn1
InChIInChI=1S/C24H28N2O3/c1-7-8-22(27)28-21-12-11-18(25-26-21)10-9-17-14-19-20(13-16(17)2)29-24(5,6)15-23(19,3)4/h11-14H,7-8,15H2,1-6H3
InChIKeyQADLEKKBDDDJHV-UHFFFAOYSA-N
XLogP4.73
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?
The IUPAC name of [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate (CID 23174294) is [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate.
What is the SMILES notation for [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?
The canonical SMILES for [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate is CCCC(=O)Oc1ccc(C#Cc2cc3c(cc2C)OC(C)(C)CC3(C)C)nn1.
What is the InChIKey of [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?
The InChIKey is QADLEKKBDDDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-7-8-22(27)28-21-12-11-18(25-26-21)10-9-17-14-19-20(13-16(17)2)29-24(5,6)15-23(19,3)4/h11-14H,7-8,15H2,1-6H3.
What are the key properties of [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate?
[6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate has a molecular weight of 392.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridazin-3-yl] butanoate is sourced from PubChem (CID 23174294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).