diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate

C23H31NO6 — CID 91927684

IUPACdiethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C.CCOC(=O)c1ccccc1
InChIInChI=1S/C14H21NO4.C9H10O2/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4;1-2-11-9(10)8-6-4-3-5-7-8/h8,15H,6-7H2,1-5H3;3-7H,2H2,1H3
InChIKeyGFIMBBWOIRSHKD-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.76
Rot. Bonds6

About diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate

diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate (PubChem CID 91927684) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate.

Molecular Properties

Compound Namediethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
PubChem CID91927684
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namediethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C.CCOC(=O)c1ccccc1
InChIInChI=1S/C14H21NO4.C9H10O2/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4;1-2-11-9(10)8-6-4-3-5-7-8/h8,15H,6-7H2,1-5H3;3-7H,2H2,1H3
InChIKeyGFIMBBWOIRSHKD-UHFFFAOYSA-N
XLogP3.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 158970570
CID 158970570
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;phthalic acid
CID 159584831
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
3-O-ethyl 5-O-(2-methylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14743054

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate?
The IUPAC name of diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate (CID 91927684) is diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate.
What is the SMILES notation for diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate?
The canonical SMILES for diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C.CCOC(=O)c1ccccc1.
What is the InChIKey of diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate?
The InChIKey is GFIMBBWOIRSHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.C9H10O2/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4;1-2-11-9(10)8-6-4-3-5-7-8/h8,15H,6-7H2,1-5H3;3-7H,2H2,1H3.
What are the key properties of diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate?
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate has a molecular weight of 417.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate is sourced from PubChem (CID 91927684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).