bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C29H37Cl2NO9 — CID 15004123

About bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 15004123) has the molecular formula C29H37Cl2NO9 and a molecular weight of 614.52 g/mol. Its IUPAC name is bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 15004123
• Molecular Formula: C29H37Cl2NO9
• Molecular Weight: 614.52 g/mol
• Exact Mass: 613.18
• IUPAC Name: bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
• SMILES: COCN1C(C)=C(C(=O)OCOC(=O)C(C)(C)C)C(c2cccc(Cl)c2Cl)C(C(=O)OCOC(=O)C(C)(C)C)=C1C
• InChI: InChI=1S/C29H37Cl2NO9/c1-16-20(24(33)38-14-40-26(35)28(3,4)5)22(18-11-10-12-19(30)23(18)31)21(17(2)32(16)13-37-9)25(34)39-15-41-27(36)29(6,7)8/h10-12,22H,13-15H2,1-9H3
• InChIKey: WKEWRSCBWJNKLX-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 117.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The IUPAC name of bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 15004123) is bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The canonical SMILES for bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is COCN1C(C)=C(C(=O)OCOC(=O)C(C)(C)C)C(c2cccc(Cl)c2Cl)C(C(=O)OCOC(=O)C(C)(C)C)=C1C.

What is the InChIKey of bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

The InChIKey is WKEWRSCBWJNKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2NO9/c1-16-20(24(33)38-14-40-26(35)28(3,4)5)22(18-11-10-12-19(30)23(18)31)21(17(2)32(16)13-37-9)25(34)39-15-41-27(36)29(6,7)8/h10-12,22H,13-15H2,1-9H3.

What are the key properties of bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?

bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 614.52 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-dimethylpropanoyloxymethyl) 4-(2,3-dichlorophenyl)-1-(methoxymethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 15004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).