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

C26H32N2O3 — CID 19975561

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

ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 19975561) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
• PubChem CID: 19975561
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2CC)OCCC3(C)C)nn1
• InChI: InChI=1S/C26H32N2O3/c1-5-19-18-24-23(26(3,4)15-16-31-24)17-20(19)11-12-22-14-13-21(27-28-22)9-7-8-10-25(29)30-6-2/h13-14,17-18H,5-10,15-16H2,1-4H3
• InChIKey: AKPYWGLOOVIXCP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	4.77
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 ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The IUPAC name of ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (CID 19975561) is ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

What is the SMILES notation for ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The canonical SMILES for ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2CC)OCCC3(C)C)nn1.

What is the InChIKey of ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

The InChIKey is AKPYWGLOOVIXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-19-18-24-23(26(3,4)15-16-31-24)17-20(19)11-12-22-14-13-21(27-28-22)9-7-8-10-25(29)30-6-2/h13-14,17-18H,5-10,15-16H2,1-4H3.

What are the key properties of ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?

ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 420.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[6-[2-(7-ethyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 19975561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).