diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21Cl2NO4 — CID 1047138

IUPACdiethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)17(14)16-12(20)8-7-9-13(16)21/h7-9,17,22H,5-6H2,1-4H3
InChIKeyRRLSXWOPNTVBKD-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.35
Rot. Bonds5

About diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1047138) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1047138
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Namediethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)17(14)16-12(20)8-7-9-13(16)21/h7-9,17,22H,5-6H2,1-4H3
InChIKeyRRLSXWOPNTVBKD-UHFFFAOYSA-N
XLogP4.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1047138) is diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RRLSXWOPNTVBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-5-25-18(23)14-10(3)22-11(4)15(19(24)26-6-2)17(14)16-12(20)8-7-9-13(16)21/h7-9,17,22H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 398.29 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1047138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).