ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate

C22H25NO4 — CID 90712151

IUPACethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)C=C=O)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C22H25NO4/c1-7-27-22(26)20-16(6)23-15(5)19(17(25)8-9-24)21(20)18-13(3)10-12(2)11-14(18)4/h8,10-11,20-21H,7H2,1-6H3
InChIKeyLKZJCUIBEICHMW-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate

ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 90712151) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID90712151
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)C=C=O)C1c1c(C)cc(C)cc1C
InChIInChI=1S/C22H25NO4/c1-7-27-22(26)20-16(6)23-15(5)19(17(25)8-9-24)21(20)18-13(3)10-12(2)11-14(18)4/h8,10-11,20-21H,7H2,1-6H3
InChIKeyLKZJCUIBEICHMW-UHFFFAOYSA-N
XLogP3.58
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7336397
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
CID 91325089
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54540546
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7177289
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
diethyl 2,6-dimethyl-4-[3-methyl-5-[2-(4-phenylphenyl)ethyl]-1,2-oxazol-4-yl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54217370

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 90712151) is ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)C=C=O)C1c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is LKZJCUIBEICHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-7-27-22(26)20-16(6)23-15(5)19(17(25)8-9-24)21(20)18-13(3)10-12(2)11-14(18)4/h8,10-11,20-21H,7H2,1-6H3.
What are the key properties of ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate?
ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-(3-oxoprop-2-enoyl)-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 90712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).