1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid

C26H36N2O7 — CID 54307049

About 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid

1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid (PubChem CID 54307049) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
• PubChem CID: 54307049
• Molecular Formula: C26H36N2O7
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.25
• IUPAC Name: 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
• SMILES: CCCCCCOCCN1C(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C26H36N2O7/c1-6-7-8-9-14-34-15-13-27-18(4)22(25(29)30)24(20-11-10-12-21(16-20)28(32)33)23(19(27)5)26(31)35-17(2)3/h10-12,16-17,24H,6-9,13-15H2,1-5H3,(H,29,30)
• InChIKey: SIGJVOMMUVFVAC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?

The IUPAC name of 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid (CID 54307049) is 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?

The canonical SMILES for 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid is CCCCCCOCCN1C(C)=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C.

What is the InChIKey of 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?

The InChIKey is SIGJVOMMUVFVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-6-7-8-9-14-34-15-13-27-18(4)22(25(29)30)24(20-11-10-12-21(16-20)28(32)33)23(19(27)5)26(31)35-17(2)3/h10-12,16-17,24H,6-9,13-15H2,1-5H3,(H,29,30).

What are the key properties of 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?

1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hexoxyethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54307049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).