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

C18H20ClNO5 — CID 57002747

IUPAC3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C=O)N=C(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/h5-9,13-16H,4H2,1-3H3
InChIKeyLCLPGRNTQMLZAC-UHFFFAOYSA-N
MW365.81 g/mol
LogP2.43
Rot. Bonds5

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

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57002747) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57002747
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C=O)N=C(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/h5-9,13-16H,4H2,1-3H3
InChIKeyLCLPGRNTQMLZAC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57002747) is 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C=O)N=C(C)C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is LCLPGRNTQMLZAC-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/h5-9,13-16H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-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 3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57002747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).