triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate

C21H23NO7 — CID 162715184

IUPACtriethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C21H23NO7/c1-5-27-19(24)14-12-22(15-11-9-8-10-13(15)4)17(21(26)29-7-3)16(18(14)23)20(25)28-6-2/h8-12H,5-7H2,1-4H3
InChIKeyFFWHRXZMEKWAJL-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.68
Rot. Bonds7

About triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate

triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate (PubChem CID 162715184) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
PubChem CID162715184
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Nametriethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C21H23NO7/c1-5-27-19(24)14-12-22(15-11-9-8-10-13(15)4)17(21(26)29-7-3)16(18(14)23)20(25)28-6-2/h8-12H,5-7H2,1-4H3
InChIKeyFFWHRXZMEKWAJL-UHFFFAOYSA-N
XLogP2.68
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234
ethyl 1-(2-methylphenyl)-6-oxopyridine-3-carboxylate
CID 11499855
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate
CID 135034315
ethyl 1-(2-methylphenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 139230217
ethyl 2,6-dimethylbenzoate
CID 520807
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate
CID 53215482
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
ethyl 4-oxo-1-quinolin-8-yl-1,8-naphthyridine-3-carboxylate
CID 70014598

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate (CID 162715184) is triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate is CCOC(=O)c1cn(-c2ccccc2C)c(C(=O)OCC)c(C(=O)OCC)c1=O.
What is the InChIKey of triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The InChIKey is FFWHRXZMEKWAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-5-27-19(24)14-12-22(15-11-9-8-10-13(15)4)17(21(26)29-7-3)16(18(14)23)20(25)28-6-2/h8-12H,5-7H2,1-4H3.
What are the key properties of triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate?
triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 162715184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).