5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C29H33Cl2N3O8 — CID 54269058

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54269058) has the molecular formula C29H33Cl2N3O8 and a molecular weight of 622.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54269058
• Molecular Formula: C29H33Cl2N3O8
• Molecular Weight: 622.50 g/mol
• Exact Mass: 621.16
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCNCc2ccccc2[N+](=O)[O-])N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H33Cl2N3O8/c1-4-42-29(36)26-22(17-41-15-14-40-13-12-32-16-19-8-5-6-11-23(19)34(37)38)33-18(2)24(28(35)39-3)25(26)20-9-7-10-21(30)27(20)31/h5-11,24-25,32H,4,12-17H2,1-3H3
• InChIKey: RIWBWQFZIIOCMV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54269058) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOCCNCc2ccccc2[N+](=O)[O-])N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RIWBWQFZIIOCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O8/c1-4-42-29(36)26-22(17-41-15-14-40-13-12-32-16-19-8-5-6-11-23(19)34(37)38)33-18(2)24(28(35)39-3)25(26)20-9-7-10-21(30)27(20)31/h5-11,24-25,32H,4,12-17H2,1-3H3.

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 622.50 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54269058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).