ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

C26H32N2O3 — CID 18322025

IUPACethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2ccc3c(c2)C(CC)(CC)CCO3)nn1
InChIInChI=1S/C26H32N2O3/c1-4-26(5-2)17-18-31-24-16-12-20(19-23(24)26)11-13-22-15-14-21(27-28-22)9-7-8-10-25(29)30-6-3/h12,14-16,19H,4-10,17-18H2,1-3H3
InChIKeyAXPDBFLPMOFMDY-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.99
Rot. Bonds8

About ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 18322025) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
PubChem CID18322025
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nameethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2ccc3c(c2)C(CC)(CC)CCO3)nn1
InChIInChI=1S/C26H32N2O3/c1-4-26(5-2)17-18-31-24-16-12-20(19-23(24)26)11-13-22-15-14-21(27-28-22)9-7-8-10-25(29)30-6-3/h12,14-16,19H,4-10,17-18H2,1-3H3
InChIKeyAXPDBFLPMOFMDY-UHFFFAOYSA-N
XLogP4.99
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.99
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 ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (CID 18322025) is ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2ccc3c(c2)C(CC)(CC)CCO3)nn1.
What is the InChIKey of ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The InChIKey is AXPDBFLPMOFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-4-26(5-2)17-18-31-24-16-12-20(19-23(24)26)11-13-22-15-14-21(27-28-22)9-7-8-10-25(29)30-6-3/h12,14-16,19H,4-10,17-18H2,1-3H3.
What are the key properties of ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 420.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 18322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).