triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate

C21H25NO6 — CID 44551535

IUPACtriethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C21H25NO6/c1-5-26-19(23)16-13-17(20(24)27-6-2)18(21(25)28-7-3)22(14(16)4)15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3
InChIKeyHYTGEGOYEBVRBP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.11
Rot. Bonds7

About triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate

triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate (PubChem CID 44551535) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
PubChem CID44551535
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nametriethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C21H25NO6/c1-5-26-19(23)16-13-17(20(24)27-6-2)18(21(25)28-7-3)22(14(16)4)15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3
InChIKeyHYTGEGOYEBVRBP-UHFFFAOYSA-N
XLogP3.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.11
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

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 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
4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
CID 67643247
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
Ethyl 2,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylate
CID 11651942
Diethyl 4-(2,3-dihydrofuran-5-yl)-3,5-dimethyl-1-phenylpyrazine-2,6-dicarboxylate
CID 91218349
diethyl 4-(2-ethoxy-2-oxoethyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 101517735

Frequently Asked Questions

What is the IUPAC name of triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate (CID 44551535) is triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(C(=O)OCC)=C(C(=O)OCC)C1.
What is the InChIKey of triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate?
The InChIKey is HYTGEGOYEBVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-26-19(23)16-13-17(20(24)27-6-2)18(21(25)28-7-3)22(14(16)4)15-11-9-8-10-12-15/h8-12H,5-7,13H2,1-4H3.
What are the key properties of triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate?
triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 6-methyl-1-phenyl-4H-pyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 44551535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).