diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate

C23H29NO6 — CID 25034292

IUPACdiethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(C)N(c2ccccc2)C(C)=C1C(=O)OCC
InChIInChI=1S/C23H29NO6/c1-6-28-19(25)14-18-20(22(26)29-7-2)15(4)24(17-12-10-9-11-13-17)16(5)21(18)23(27)30-8-3/h9-13,18H,6-8,14H2,1-5H3
InChIKeyBMQUZBBXDAQTNI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds8

About diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 25034292) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
PubChem CID25034292
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namediethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)CC1C(C(=O)OCC)=C(C)N(c2ccccc2)C(C)=C1C(=O)OCC
InChIInChI=1S/C23H29NO6/c1-6-28-19(25)14-18-20(22(26)29-7-2)15(4)24(17-12-10-9-11-13-17)16(5)21(18)23(27)30-8-3/h9-13,18H,6-8,14H2,1-5H3
InChIKeyBMQUZBBXDAQTNI-UHFFFAOYSA-N
XLogP3.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10836492
Diallyl 4-(4-(dimethylamino)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2891565
2-[3-(Ethoxycarbonyl)-2-methyl-5-oxo-1-phenyl-2-pyrrolin-4-yl]acetic acid
CID 654356
Ethyl 1-(4-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11652198
diethyl 2,6-dimethyl-1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
CID 1127137
Ethyl 1-(2-fluorophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11637841
diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551350
Diethyl 1-(4-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515589
Diethyl 1-(2-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515606
Diethyl 1-(3-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3,5-dicarboxylate
CID 21515614
Ethyl 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylate
CID 11651942

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate (CID 25034292) is diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)CC1C(C(=O)OCC)=C(C)N(c2ccccc2)C(C)=C1C(=O)OCC.
What is the InChIKey of diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BMQUZBBXDAQTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-28-19(25)14-18-20(22(26)29-7-2)15(4)24(17-12-10-9-11-13-17)16(5)21(18)23(27)30-8-3/h9-13,18H,6-8,14H2,1-5H3.
What are the key properties of diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-ethoxy-2-oxoethyl)-2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 25034292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).