1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone

C17H17Cl2NO2 — CID 163827025

IUPAC1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO2/c1-8-14(10(3)21)16(15(11(4)22)9(2)20-8)12-6-5-7-13(18)17(12)19/h5-7,16,20H,1-4H3
InChIKeyOAIYEUBGWVQYIF-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.41
Rot. Bonds3

About 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone

1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 163827025) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
PubChem CID163827025
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Name1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO2/c1-8-14(10(3)21)16(15(11(4)22)9(2)20-8)12-6-5-7-13(18)17(12)19/h5-7,16,20H,1-4H3
InChIKeyOAIYEUBGWVQYIF-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
(4S)-4-(2,3-dichlorophenyl)-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 10049702
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone (CID 163827025) is 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone?
The InChIKey is OAIYEUBGWVQYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c1-8-14(10(3)21)16(15(11(4)22)9(2)20-8)12-6-5-7-13(18)17(12)19/h5-7,16,20H,1-4H3.
What are the key properties of 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone?
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 338.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 163827025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).