diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate

C20H22FNO5 — CID 44551350

IUPACdiethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C20H22FNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeyCHQTXONDJJHVRV-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.28
Rot. Bonds6

About diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate

diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 44551350) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
PubChem CID44551350
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Namediethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)C(C)=C(C(C)=O)C1
InChIInChI=1S/C20H22FNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeyCHQTXONDJJHVRV-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 1-(4-fluorophenyl)azepine-2,3-dicarboxylate
CID 101802125
diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551352
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 1-(4-fluorophenyl)-2,6-dimethyl-4-oxopyridine-3-carboxylate
CID 22769947
4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
CID 67643247
4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid
CID 67781424
Triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175187428
Triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234
triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
CID 44551535
5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
CID 23004046

Frequently Asked Questions

What is the IUPAC name of diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate (CID 44551350) is diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(F)cc2)C(C)=C(C(C)=O)C1.
What is the InChIKey of diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is CHQTXONDJJHVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-5-26-19(24)17-11-16(13(4)23)12(3)22(18(17)20(25)27-6-2)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3.
What are the key properties of diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate?
diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 375.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 44551350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).