diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate

C20H24ClNO5 — CID 53261126

IUPACdiethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)CC(C(C)=O)(C(=O)OCC)C1
InChIInChI=1S/C20H24ClNO5/c1-5-26-18(24)17-11-20(14(4)23,19(25)27-6-2)12-22(13(17)3)16-9-7-15(21)8-10-16/h7-10H,5-6,11-12H2,1-4H3
InChIKeyOMQAASNQNPRDKQ-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.53
Rot. Bonds6

About diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate

diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 53261126) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate
PubChem CID53261126
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Namediethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)CC(C(C)=O)(C(=O)OCC)C1
InChIInChI=1S/C20H24ClNO5/c1-5-26-18(24)17-11-20(14(4)23,19(25)27-6-2)12-22(13(17)3)16-9-7-15(21)8-10-16/h7-10H,5-6,11-12H2,1-4H3
InChIKeyOMQAASNQNPRDKQ-UHFFFAOYSA-N
XLogP3.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate (CID 53261126) is diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)CC(C(C)=O)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OMQAASNQNPRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-5-26-18(24)17-11-20(14(4)23,19(25)27-6-2)12-22(13(17)3)16-9-7-15(21)8-10-16/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate?
diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 393.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-acetyl-1-(4-chlorophenyl)-6-methyl-2,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 53261126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).