diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H23NO6 — CID 654190

IUPACdiethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1
InChIInChI=1S/C17H23NO6/c1-5-22-16(19)13-10(3)18-11(4)14(17(20)23-6-2)15(13)12-9-21-7-8-24-12/h9,15,18H,5-8H2,1-4H3
InChIKeyBEJLLWYCSDDQRG-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.77
Rot. Bonds5

About diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 654190) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID654190
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namediethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1
InChIInChI=1S/C17H23NO6/c1-5-22-16(19)13-10(3)18-11(4)14(17(20)23-6-2)15(13)12-9-21-7-8-24-12/h9,15,18H,5-8H2,1-4H3
InChIKeyBEJLLWYCSDDQRG-UHFFFAOYSA-N
XLogP1.77
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895794
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 102096908
ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23739987
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 654190) is diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1.
What is the InChIKey of diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BEJLLWYCSDDQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-22-16(19)13-10(3)18-11(4)14(17(20)23-6-2)15(13)12-9-21-7-8-24-12/h9,15,18H,5-8H2,1-4H3.
What are the key properties of diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).