ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate

C23H33ClN2O4 — CID 142554059

About ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate

ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate (PubChem CID 142554059) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
• PubChem CID: 142554059
• Molecular Formula: C23H33ClN2O4
• Molecular Weight: 436.98 g/mol
• Exact Mass: 436.21
• IUPAC Name: ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
• SMILES: CC.CCOC(=O)c1cn(C(C)(Cc2cc(OC)c(Cl)nc2C)C(C)C)ccc1=O
• InChI: InChI=1S/C21H27ClN2O4.C2H6/c1-7-28-20(26)16-12-24(9-8-17(16)25)21(5,13(2)3)11-15-10-18(27-6)19(22)23-14(15)4;1-2/h8-10,12-13H,7,11H2,1-6H3;1-2H3
• InChIKey: JMJUNWAQVGYXKN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?

The IUPAC name of ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate (CID 142554059) is ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate.

What is the SMILES notation for ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?

The canonical SMILES for ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate is CC.CCOC(=O)c1cn(C(C)(Cc2cc(OC)c(Cl)nc2C)C(C)C)ccc1=O.

What is the InChIKey of ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?

The InChIKey is JMJUNWAQVGYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4.C2H6/c1-7-28-20(26)16-12-24(9-8-17(16)25)21(5,13(2)3)11-15-10-18(27-6)19(22)23-14(15)4;1-2/h8-10,12-13H,7,11H2,1-6H3;1-2H3.

What are the key properties of ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate?

ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate has a molecular weight of 436.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 1-[1-(6-chloro-5-methoxy-2-methyl-3-pyridinyl)-2,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 142554059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).