ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate

C31H41NO3 — CID 18322041

About ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate

ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate (PubChem CID 18322041) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
• PubChem CID: 18322041
• Molecular Formula: C31H41NO3
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.31
• IUPAC Name: ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
• SMILES: CCCCCCc1cc2c(cc1C#Cc1ccc(CCC(=O)OCC)cn1)C(CC)(CC)CCO2
• InChI: InChI=1S/C31H41NO3/c1-5-9-10-11-12-25-22-29-28(31(6-2,7-3)19-20-35-29)21-26(25)15-17-27-16-13-24(23-32-27)14-18-30(33)34-8-4/h13,16,21-23H,5-12,14,18-20H2,1-4H3
• InChIKey: KRCUBAYOTZUSRC-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?

The IUPAC name of ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate (CID 18322041) is ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate.

What is the SMILES notation for ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?

The canonical SMILES for ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate is CCCCCCc1cc2c(cc1C#Cc1ccc(CCC(=O)OCC)cn1)C(CC)(CC)CCO2.

What is the InChIKey of ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?

The InChIKey is KRCUBAYOTZUSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-5-9-10-11-12-25-22-29-28(31(6-2,7-3)19-20-35-29)21-26(25)15-17-27-16-13-24(23-32-27)14-18-30(33)34-8-4/h13,16,21-23H,5-12,14,18-20H2,1-4H3.

What are the key properties of ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate?

ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate has a molecular weight of 475.67 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 18322041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).