5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C18H20ClNO5 — CID 54179039

IUPAC5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C=O)=NC(C)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C18H20ClNO5/c1-4-25-18(23)16-13(9-21)20-10(2)14(17(22)24-3)15(16)11-7-5-6-8-12(11)19/h5-10,14-16H,4H2,1-3H3
InChIKeyPAMRXPPQVXRJRZ-UHFFFAOYSA-N
MW365.81 g/mol
LogP2.43
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 54179039) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID54179039
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C=O)=NC(C)C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C18H20ClNO5/c1-4-25-18(23)16-13(9-21)20-10(2)14(17(22)24-3)15(16)11-7-5-6-8-12(11)19/h5-10,14-16H,4H2,1-3H3
InChIKeyPAMRXPPQVXRJRZ-UHFFFAOYSA-N
XLogP2.43
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 54179039) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C=O)=NC(C)C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is PAMRXPPQVXRJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-4-25-18(23)16-13(9-21)20-10(2)14(17(22)24-3)15(16)11-7-5-6-8-12(11)19/h5-10,14-16H,4H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 365.81 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 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-chlorophenyl)-6-formyl-2-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54179039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).