5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H25Cl2NO5 — CID 14810586

IUPAC5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C21H25Cl2NO5/c1-5-10-28-11-15-18(21(26)29-6-2)17(13-8-7-9-14(22)19(13)23)16(12(3)24-15)20(25)27-4/h7-9,17,24H,5-6,10-11H2,1-4H3
InChIKeyLTGKPILMGAPVFG-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.37
Rot. Bonds8

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14810586) has the molecular formula C21H25Cl2NO5 and a molecular weight of 442.34 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14810586
Molecular FormulaC21H25Cl2NO5
Molecular Weight442.34 g/mol
Exact Mass441.11
IUPAC Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C21H25Cl2NO5/c1-5-10-28-11-15-18(21(26)29-6-2)17(13-8-7-9-14(22)19(13)23)16(12(3)24-15)20(25)27-4/h7-9,17,24H,5-6,10-11H2,1-4H3
InChIKeyLTGKPILMGAPVFG-UHFFFAOYSA-N
XLogP4.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 14810586) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-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-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)=C(C)N1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LTGKPILMGAPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO5/c1-5-10-28-11-15-18(21(26)29-6-2)17(13-8-7-9-14(22)19(13)23)16(12(3)24-15)20(25)27-4/h7-9,17,24H,5-6,10-11H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 442.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14810586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).