3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

C27H34N2O11 — CID 142287426

About 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (PubChem CID 142287426) has the molecular formula C27H34N2O11 and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• PubChem CID: 142287426
• Molecular Formula: C27H34N2O11
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• SMILES: CCC(=O)OC(C)OC(=O)N1C(C)=C(C(=O)OCCOC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
• InChI: InChI=1S/C27H34N2O11/c1-8-21(30)39-18(6)40-27(33)28-16(4)22(25(31)37-13-12-36-7)24(19-10-9-11-20(14-19)29(34)35)23(17(28)5)26(32)38-15(2)3/h9-11,14-15,18,24H,8,12-13H2,1-7H3
• InChIKey: PXGRAAMLINOUSZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 160.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The IUPAC name of 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (CID 142287426) is 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is CCC(=O)OC(C)OC(=O)N1C(C)=C(C(=O)OCCOC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C.

What is the InChIKey of 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

The InChIKey is PXGRAAMLINOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O11/c1-8-21(30)39-18(6)40-27(33)28-16(4)22(25(31)37-13-12-36-7)24(19-10-9-11-20(14-19)29(34)35)23(17(28)5)26(32)38-15(2)3/h9-11,14-15,18,24H,8,12-13H2,1-7H3.

What are the key properties of 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?

3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate has a molecular weight of 562.57 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is sourced from PubChem (CID 142287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).