diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H22N2O6 — CID 13145764

IUPACdiethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C#N)=C(C(=O)OCC)C1c1ccccc1C(=O)OC
InChIInChI=1S/C21H22N2O6/c1-5-28-20(25)16-12(3)23-15(11-22)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-10,17,23H,5-6H2,1-4H3
InChIKeyACQKVXOILHFUFA-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.34
Rot. Bonds6

About diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13145764) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13145764
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namediethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C#N)=C(C(=O)OCC)C1c1ccccc1C(=O)OC
InChIInChI=1S/C21H22N2O6/c1-5-28-20(25)16-12(3)23-15(11-22)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-10,17,23H,5-6H2,1-4H3
InChIKeyACQKVXOILHFUFA-UHFFFAOYSA-N
XLogP2.34
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 13145764) is diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C#N)=C(C(=O)OCC)C1c1ccccc1C(=O)OC.
What is the InChIKey of diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ACQKVXOILHFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-5-28-20(25)16-12(3)23-15(11-22)18(21(26)29-6-2)17(16)13-9-7-8-10-14(13)19(24)27-4/h7-10,17,23H,5-6H2,1-4H3.
What are the key properties of diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyano-4-(2-methoxycarbonylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13145764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).