2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

C27H34N2O3 — CID 18322001

About 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid

2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (PubChem CID 18322001) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
• PubChem CID: 18322001
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid
• SMILES: CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)cn1)C(CC)(CC)CCO2
• InChI: InChI=1S/C27H34N2O3/c1-4-7-8-9-10-20-16-25-24(27(5-2,6-3)13-14-32-25)15-21(20)11-12-22-18-29-23(19-28-22)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31)
• InChIKey: XJGSGXGFUBCGIN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?

The IUPAC name of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid (CID 18322001) is 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is CCCCCCc1cc2c(cc1C#Cc1cnc(CC(=O)O)cn1)C(CC)(CC)CCO2.

What is the InChIKey of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?

The InChIKey is XJGSGXGFUBCGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-7-8-9-10-20-16-25-24(27(5-2,6-3)13-14-32-25)15-21(20)11-12-22-18-29-23(19-28-22)17-26(30)31/h15-16,18-19H,4-10,13-14,17H2,1-3H3,(H,30,31).

What are the key properties of 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid?

2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid has a molecular weight of 434.58 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 18322001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).