triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate

C21H23NO6 — CID 14469073

IUPACtriethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)c1C
InChIInChI=1S/C21H23NO6/c1-5-26-19(23)16-15(14-11-9-8-10-12-14)13(4)17(20(24)27-6-2)22-18(16)21(25)28-7-3/h8-12H,5-7H2,1-4H3
InChIKeyRPZATJVDDYWYQD-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.59
Rot. Bonds7

About triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate

triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate (PubChem CID 14469073) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
PubChem CID14469073
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Nametriethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)c1C
InChIInChI=1S/C21H23NO6/c1-5-26-19(23)16-15(14-11-9-8-10-12-14)13(4)17(20(24)27-6-2)22-18(16)21(25)28-7-3/h8-12H,5-7H2,1-4H3
InChIKeyRPZATJVDDYWYQD-UHFFFAOYSA-N
XLogP3.59
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.59
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

tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
CID 101231625
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002

Frequently Asked Questions

What is the IUPAC name of triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate?
The IUPAC name of triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate (CID 14469073) is triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate.
What is the SMILES notation for triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate?
The canonical SMILES for triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate is CCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccccc2)c1C.
What is the InChIKey of triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate?
The InChIKey is RPZATJVDDYWYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-5-26-19(23)16-15(14-11-9-8-10-12-14)13(4)17(20(24)27-6-2)22-18(16)21(25)28-7-3/h8-12H,5-7H2,1-4H3.
What are the key properties of triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate?
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate is sourced from PubChem (CID 14469073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).