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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Related Compounds

ethyl 2-(4-chlorophenyl)-4,4-dimethylcyclopentene-1-carboxylate
CID 67226513
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
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ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 2-(4-chlorophenyl)-5-methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylate
CID 66561058
CID 162397704
CID 162397704
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139885993
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 5-acetyl-1,3-dibenzyl-4,6-dihydropyrimidin-1-ium-5-carboxylate
CID 171390871
diethyl 1-acetyl-4-(2-amino-4-chlorophenyl)-3H-pyrrole-2,2-dicarboxylate
CID 12878502

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).