4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C21H23ClN2O8 — CID 42964076

About 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 42964076) has the molecular formula C21H23ClN2O8 and a molecular weight of 466.87 g/mol. Its IUPAC name is 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
• PubChem CID: 42964076
• Molecular Formula: C21H23ClN2O8
• Molecular Weight: 466.87 g/mol
• Exact Mass: 466.11
• IUPAC Name: 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H23ClN2O8/c1-10-16(19(26)30-4)18(17(11(2)23-10)20(27)31-5)21(28)32-9-15(25)24-13-8-12(22)6-7-14(13)29-3/h6-8,18,23H,9H2,1-5H3,(H,24,25)
• InChIKey: FDBFWABYOJLZKH-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.87
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

The IUPAC name of 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 42964076) is 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

What is the SMILES notation for 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

The canonical SMILES for 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc(Cl)ccc1OC.

What is the InChIKey of 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

The InChIKey is FDBFWABYOJLZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O8/c1-10-16(19(26)30-4)18(17(11(2)23-10)20(27)31-5)21(28)32-9-15(25)24-13-8-12(22)6-7-14(13)29-3/h6-8,18,23H,9H2,1-5H3,(H,24,25).

What are the key properties of 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 466.87 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 42964076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).