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

C24H29ClN2O9 — CID 140930689

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

1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (PubChem CID 140930689) has the molecular formula C24H29ClN2O9 and a molecular weight of 524.95 g/mol. Its IUPAC name is 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• PubChem CID: 140930689
• Molecular Formula: C24H29ClN2O9
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
• SMILES: COCCOC(=O)C1=C(C)N(C(=O)OC(C)Cl)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H29ClN2O9/c1-13(2)35-23(29)20-15(4)26(24(30)36-16(5)25)14(3)19(22(28)34-11-10-33-6)21(20)17-8-7-9-18(12-17)27(31)32/h7-9,12-13,16,21H,10-11H2,1-6H3
• InChIKey: MMPPIHYGBDPTAA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 134.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

The IUPAC name of 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (CID 140930689) is 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

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

The canonical SMILES for 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is COCCOC(=O)C1=C(C)N(C(=O)OC(C)Cl)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is MMPPIHYGBDPTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O9/c1-13(2)35-23(29)20-15(4)26(24(30)36-16(5)25)14(3)19(22(28)34-11-10-33-6)21(20)17-8-7-9-18(12-17)27(31)32/h7-9,12-13,16,21H,10-11H2,1-6H3.

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

1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate has a molecular weight of 524.95 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is sourced from PubChem (CID 140930689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).