5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C26H31Cl2N3O5 — CID 13457175

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13457175) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 13457175
• Molecular Formula: C26H31Cl2N3O5
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.16
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H31Cl2N3O5/c1-7-36-26(33)23-20(13-35-12-11-31-16(4)14(2)29-17(31)5)30-15(3)21(25(32)34-6)22(23)18-9-8-10-19(27)24(18)28/h8-10,22,30H,7,11-13H2,1-6H3
• InChIKey: KVFYVNDKKJKVEE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 13457175) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCn2c(C)nc(C)c2C)NC(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-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KVFYVNDKKJKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c1-7-36-26(33)23-20(13-35-12-11-31-16(4)14(2)29-17(31)5)30-15(3)21(25(32)34-6)22(23)18-9-8-10-19(27)24(18)28/h8-10,22,30H,7,11-13H2,1-6H3.

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 536.46 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13457175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).