3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H26BrN3O7 — CID 70080671

About 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70080671) has the molecular formula C23H26BrN3O7 and a molecular weight of 536.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70080671
• Molecular Formula: C23H26BrN3O7
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.10
• IUPAC Name: 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1OCCCCBr
• InChI: InChI=1S/C23H26BrN3O7/c1-13(2)34-23(29)19-14(3)26-17(12-25)21(22(28)32-4)20(19)16-11-15(27(30)31)7-8-18(16)33-10-6-5-9-24/h7-8,11,13,20,26H,5-6,9-10H2,1-4H3
• InChIKey: PPRBNOKPZQERHA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 140.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70080671) is 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1OCCCCBr.

What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PPRBNOKPZQERHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O7/c1-13(2)34-23(29)19-14(3)26-17(12-25)21(22(28)32-4)20(19)16-11-15(27(30)31)7-8-18(16)33-10-6-5-9-24/h7-8,11,13,20,26H,5-6,9-10H2,1-4H3.

What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 536.38 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-propan-2-yl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-cyano-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70080671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).