methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate

C19H23Cl2NO4 — CID 89242340

IUPACmethyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
SMILESCCOOCC1=C(C)NC(C)=C(CC(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2NO4/c1-5-25-26-10-15-12(3)22-11(2)14(9-17(23)24-4)18(15)13-7-6-8-16(20)19(13)21/h6-8,18,22H,5,9-10H2,1-4H3
InChIKeyOOQOWQGNELVLPS-UHFFFAOYSA-N
MW400.30 g/mol
LogP4.76
Rot. Bonds7

About methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate

methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate (PubChem CID 89242340) has the molecular formula C19H23Cl2NO4 and a molecular weight of 400.30 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
PubChem CID89242340
Molecular FormulaC19H23Cl2NO4
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Namemethyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
SMILESCCOOCC1=C(C)NC(C)=C(CC(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2NO4/c1-5-25-26-10-15-12(3)22-11(2)14(9-17(23)24-4)18(15)13-7-6-8-16(20)19(13)21/h6-8,18,22H,5,9-10H2,1-4H3
InChIKeyOOQOWQGNELVLPS-UHFFFAOYSA-N
XLogP4.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 71158465
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
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656
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-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
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
CID 23215646
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate (CID 89242340) is methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate is CCOOCC1=C(C)NC(C)=C(CC(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
The InChIKey is OOQOWQGNELVLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4/c1-5-25-26-10-15-12(3)22-11(2)14(9-17(23)24-4)18(15)13-7-6-8-16(20)19(13)21/h6-8,18,22H,5,9-10H2,1-4H3.
What are the key properties of methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate?
methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate has a molecular weight of 400.30 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate is sourced from PubChem (CID 89242340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).