1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C26H30Cl2N2O6 — CID 67149066

About 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 67149066) has the molecular formula C26H30Cl2N2O6 and a molecular weight of 537.44 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• PubChem CID: 67149066
• Molecular Formula: C26H30Cl2N2O6
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.15
• IUPAC Name: 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• SMILES: COC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H30Cl2N2O6/c1-16-12-20(27)23(21(28)13-16)35-11-10-34-22-7-6-17(14-29-22)18-8-9-30(15-19(18)24(31)33-5)25(32)36-26(2,3)4/h6-7,12-14H,8-11,15H2,1-5H3
• InChIKey: UMYZZYPTPDQLKU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 67149066) is 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The InChIKey is UMYZZYPTPDQLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6/c1-16-12-20(27)23(21(28)13-16)35-11-10-34-22-7-6-17(14-29-22)18-8-9-30(15-19(18)24(31)33-5)25(32)36-26(2,3)4/h6-7,12-14H,8-11,15H2,1-5H3.

What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 537.44 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-methyl 4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 67149066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).