ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C22H27N3O5 — CID 13326622

IUPACethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(CC)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5/c1-6-16-19(20-24-22(4,5)12-30-20)18(14-9-8-10-15(11-14)25(27)28)17(13(3)23-16)21(26)29-7-2/h8-11,18,23H,6-7,12H2,1-5H3
InChIKeyBFUFGAGSBHTRQF-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.99
Rot. Bonds6

About ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 13326622) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID13326622
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(CC)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5/c1-6-16-19(20-24-22(4,5)12-30-20)18(14-9-8-10-15(11-14)25(27)28)17(13(3)23-16)21(26)29-7-2/h8-11,18,23H,6-7,12H2,1-5H3
InChIKeyBFUFGAGSBHTRQF-UHFFFAOYSA-N
XLogP3.99
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.99
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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Related Compounds

ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13326628
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
diethyl 6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-3,5-dicarboxylate
CID 70576892
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
diethyl 2-(2-aminoethylsulfinylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831133

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 13326622) is ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(CC)=C(C2=NC(C)(C)CO2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BFUFGAGSBHTRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-16-19(20-24-22(4,5)12-30-20)18(14-9-8-10-15(11-14)25(27)28)17(13(3)23-16)21(26)29-7-2/h8-11,18,23H,6-7,12H2,1-5H3.
What are the key properties of ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13326622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).