diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H26N2O6 — CID 12786008

IUPACdiethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C21H26N2O6/c1-5-9-16-19(21(25)29-7-3)18(14-10-8-11-15(12-14)23(26)27)17(13(4)22-16)20(24)28-6-2/h8,10-12,18,22H,5-7,9H2,1-4H3
InChIKeyDLCJSLAKWSVTCY-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.74
Rot. Bonds8

About diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 12786008) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID12786008
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namediethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C21H26N2O6/c1-5-9-16-19(21(25)29-7-3)18(14-10-8-11-15(12-14)23(26)27)17(13(4)22-16)20(24)28-6-2/h8,10-12,18,22H,5-7,9H2,1-4H3
InChIKeyDLCJSLAKWSVTCY-UHFFFAOYSA-N
XLogP3.74
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 12786008) is diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DLCJSLAKWSVTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-5-9-16-19(21(25)29-7-3)18(14-10-8-11-15(12-14)23(26)27)17(13(4)22-16)20(24)28-6-2/h8,10-12,18,22H,5-7,9H2,1-4H3.
What are the key properties of diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-4-(3-nitrophenyl)-6-propyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 12786008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).