diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C21H28ClNO4 — CID 54019888

IUPACdiethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC)=NC(CC)C(C(=O)OCC)C1c1ccccc1Cl
InChIInChI=1S/C21H28ClNO4/c1-5-15-18(20(24)26-7-3)17(13-11-9-10-12-14(13)22)19(16(6-2)23-15)21(25)27-8-4/h9-12,15,17-19H,5-8H2,1-4H3
InChIKeyKYESDVGCIHADHY-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.43
Rot. Bonds7

About diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 54019888) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID54019888
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Namediethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(CC)=NC(CC)C(C(=O)OCC)C1c1ccccc1Cl
InChIInChI=1S/C21H28ClNO4/c1-5-15-18(20(24)26-7-3)17(13-11-9-10-12-14(13)22)19(16(6-2)23-15)21(25)27-8-4/h9-12,15,17-19H,5-8H2,1-4H3
InChIKeyKYESDVGCIHADHY-UHFFFAOYSA-N
XLogP4.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 54019888) is diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(CC)=NC(CC)C(C(=O)OCC)C1c1ccccc1Cl.
What is the InChIKey of diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is KYESDVGCIHADHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-5-15-18(20(24)26-7-3)17(13-11-9-10-12-14(13)22)19(16(6-2)23-15)21(25)27-8-4/h9-12,15,17-19H,5-8H2,1-4H3.
What are the key properties of diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 393.91 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-chlorophenyl)-2,6-diethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54019888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).