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

C21H25NO5 — CID 44551355

IUPACdiethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2C)C(C)=C(C(C)=O)C1
InChIInChI=1S/C21H25NO5/c1-6-26-20(24)17-12-16(15(5)23)14(4)22(19(17)21(25)27-7-2)18-11-9-8-10-13(18)3/h8-11H,6-7,12H2,1-5H3
InChIKeyNXQVNGZJIZHPLL-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.45
Rot. Bonds6

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

diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 44551355) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID44551355
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namediethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2C)C(C)=C(C(C)=O)C1
InChIInChI=1S/C21H25NO5/c1-6-26-20(24)17-12-16(15(5)23)14(4)22(19(17)21(25)27-7-2)18-11-9-8-10-13(18)3/h8-11H,6-7,12H2,1-5H3
InChIKeyNXQVNGZJIZHPLL-UHFFFAOYSA-N
XLogP3.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylate
CID 13223147
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
diethyl 5-acetyl-1-(4-bromophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551352
diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551350
Triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
CID 44551535
Diethyl 4-methyl-1-benzazepine-1,2-dicarboxylate
CID 101355341
Diethyl (z)-2-(2-acetylanilino)-2-butenedioate
CID 129733244
Diethyl 1-benzazepine-1,2-dicarboxylate
CID 134996935
ethyl 2-methyl-3-(2-methylphenyl)-6-oxo-2H-1,3-oxazine-4-carboxylate
CID 135038007
2-Aza-5,5-dimethyl-10-ethoxycarbonyltricyclo[10.4.0.0(superscript 3,8)] hexadeca-3(8),10,12,14,16-pentaen-7-one
CID 139039057
Ethyl 6-ethyl-1-(4-methylphenyl)-4-oxo-5-propanoylpyridine-3-carboxylate
CID 139188841

Frequently Asked Questions

What is the IUPAC name of diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate (CID 44551355) is diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2C)C(C)=C(C(C)=O)C1.
What is the InChIKey of diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NXQVNGZJIZHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-6-26-20(24)17-12-16(15(5)23)14(4)22(19(17)21(25)27-7-2)18-11-9-8-10-13(18)3/h8-11H,6-7,12H2,1-5H3.
What are the key properties of diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate?
diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 44551355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).