diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C21H25NO7 — CID 57036955

IUPACdiethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(=O)OC
InChIInChI=1S/C21H25NO7/c1-5-28-20(25)16-12(3)22-15(11-23)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-11,15-18H,5-6H2,1-4H3
InChIKeyVHCJCSXAZIIVCW-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.96
Rot. Bonds7

About diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57036955) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57036955
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namediethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(=O)OC
InChIInChI=1S/C21H25NO7/c1-5-28-20(25)16-12(3)22-15(11-23)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-11,15-18H,5-6H2,1-4H3
InChIKeyVHCJCSXAZIIVCW-UHFFFAOYSA-N
XLogP1.96
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57036955) is diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(=O)OC.
What is the InChIKey of diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is VHCJCSXAZIIVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-28-20(25)16-12(3)22-15(11-23)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-11,15-18H,5-6H2,1-4H3.
What are the key properties of diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57036955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).