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

C21H25Cl2NO6 — CID 14810585

IUPAC3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCOC)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2NO6/c1-5-30-21(26)18-15(11-29-10-9-27-3)24-12(2)16(20(25)28-4)17(18)13-7-6-8-14(22)19(13)23/h6-8,17,24H,5,9-11H2,1-4H3
InChIKeyNMGNOYKVOZRCOA-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.61
Rot. Bonds9

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

3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14810585) has the molecular formula C21H25Cl2NO6 and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14810585
Molecular FormulaC21H25Cl2NO6
Molecular Weight458.34 g/mol
Exact Mass457.11
IUPAC Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCOC)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2NO6/c1-5-30-21(26)18-15(11-29-10-9-27-3)24-12(2)16(20(25)28-4)17(18)13-7-6-8-14(22)19(13)23/h6-8,17,24H,5,9-11H2,1-4H3
InChIKeyNMGNOYKVOZRCOA-UHFFFAOYSA-N
XLogP3.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14810585) is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOC)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NMGNOYKVOZRCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO6/c1-5-30-21(26)18-15(11-29-10-9-27-3)24-12(2)16(20(25)28-4)17(18)13-7-6-8-14(22)19(13)23/h6-8,17,24H,5,9-11H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 458.34 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14810585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).