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

C21H23BrN2O7 — CID 42964074

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

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 42964074) has the molecular formula C21H23BrN2O7 and a molecular weight of 495.33 g/mol. Its IUPAC name is 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
• PubChem CID: 42964074
• Molecular Formula: C21H23BrN2O7
• Molecular Weight: 495.33 g/mol
• Exact Mass: 494.07
• IUPAC Name: 4-O-[2-(2-bromo-4-methylanilino)-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)Nc1ccc(C)cc1Br
• InChI: InChI=1S/C21H23BrN2O7/c1-10-6-7-14(13(22)8-10)24-15(25)9-31-21(28)18-16(19(26)29-4)11(2)23-12(3)17(18)20(27)30-5/h6-8,18,23H,9H2,1-5H3,(H,24,25)
• InChIKey: NVUUUDSUCJWOMR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.33
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

The IUPAC name of 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 42964074) is 4-O-[2-(2-bromo-4-methylanilino)-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-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?

The canonical SMILES for 4-O-[2-(2-bromo-4-methylanilino)-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)Nc1ccc(C)cc1Br.

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

The InChIKey is NVUUUDSUCJWOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7/c1-10-6-7-14(13(22)8-10)24-15(25)9-31-21(28)18-16(19(26)29-4)11(2)23-12(3)17(18)20(27)30-5/h6-8,18,23H,9H2,1-5H3,(H,24,25).

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

4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 495.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 42964074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).