ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

C28H36N2O3 — CID 18321996

IUPACethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2CC)OCCC3(CC)CC)nn1
InChIInChI=1S/C28H36N2O3/c1-5-21-20-26-25(28(6-2,7-3)17-18-33-26)19-22(21)13-14-24-16-15-23(29-30-24)11-9-10-12-27(31)32-8-4/h15-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyNHTSSXPTPMGGDG-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.55
Rot. Bonds9

About ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 18321996) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
PubChem CID18321996
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nameethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2CC)OCCC3(CC)CC)nn1
InChIInChI=1S/C28H36N2O3/c1-5-21-20-26-25(28(6-2,7-3)17-18-33-26)19-22(21)13-14-24-16-15-23(29-30-24)11-9-10-12-27(31)32-8-4/h15-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyNHTSSXPTPMGGDG-UHFFFAOYSA-N
XLogP5.55
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.55
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 ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (CID 18321996) is ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2CC)OCCC3(CC)CC)nn1.
What is the InChIKey of ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The InChIKey is NHTSSXPTPMGGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-5-21-20-26-25(28(6-2,7-3)17-18-33-26)19-22(21)13-14-24-16-15-23(29-30-24)11-9-10-12-27(31)32-8-4/h15-16,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 448.61 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 18321996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).