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

C20H21NO6 — CID 14469072

IUPACtriethyl 4-phenylpyridine-2,3,6-tricarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCC)c(C(=O)OCC)n1
InChIInChI=1S/C20H21NO6/c1-4-25-18(22)15-12-14(13-10-8-7-9-11-13)16(19(23)26-5-2)17(21-15)20(24)27-6-3/h7-12H,4-6H2,1-3H3
InChIKeyTVINEAYQUYJLQZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.28
Rot. Bonds7

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

triethyl 4-phenylpyridine-2,3,6-tricarboxylate (PubChem CID 14469072) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is triethyl 4-phenylpyridine-2,3,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-phenylpyridine-2,3,6-tricarboxylate
PubChem CID14469072
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Nametriethyl 4-phenylpyridine-2,3,6-tricarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCC)c(C(=O)OCC)n1
InChIInChI=1S/C20H21NO6/c1-4-25-18(22)15-12-14(13-10-8-7-9-11-13)16(19(23)26-5-2)17(21-15)20(24)27-6-3/h7-12H,4-6H2,1-3H3
InChIKeyTVINEAYQUYJLQZ-UHFFFAOYSA-N
XLogP3.28
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of triethyl 4-phenylpyridine-2,3,6-tricarboxylate?
The IUPAC name of triethyl 4-phenylpyridine-2,3,6-tricarboxylate (CID 14469072) is triethyl 4-phenylpyridine-2,3,6-tricarboxylate.
What is the SMILES notation for triethyl 4-phenylpyridine-2,3,6-tricarboxylate?
The canonical SMILES for triethyl 4-phenylpyridine-2,3,6-tricarboxylate is CCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCC)c(C(=O)OCC)n1.
What is the InChIKey of triethyl 4-phenylpyridine-2,3,6-tricarboxylate?
The InChIKey is TVINEAYQUYJLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-25-18(22)15-12-14(13-10-8-7-9-11-13)16(19(23)26-5-2)17(21-15)20(24)27-6-3/h7-12H,4-6H2,1-3H3.
What are the key properties of triethyl 4-phenylpyridine-2,3,6-tricarboxylate?
triethyl 4-phenylpyridine-2,3,6-tricarboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-phenylpyridine-2,3,6-tricarboxylate is sourced from PubChem (CID 14469072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).