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

C20H20FNO7 — CID 175187428

IUPACtriethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H20FNO7/c1-4-27-18(24)14-11-22(13-9-7-12(21)8-10-13)16(20(26)29-6-3)15(17(14)23)19(25)28-5-2/h7-11H,4-6H2,1-3H3
InChIKeyIDOYIAHSSTWXMY-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.51
Rot. Bonds7

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

triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate (PubChem CID 175187428) has the molecular formula C20H20FNO7 and a molecular weight of 405.38 g/mol. Its IUPAC name is triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
PubChem CID175187428
Molecular FormulaC20H20FNO7
Molecular Weight405.38 g/mol
Exact Mass405.12
IUPAC Nametriethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H20FNO7/c1-4-27-18(24)14-11-22(13-9-7-12(21)8-10-13)16(20(26)29-6-3)15(17(14)23)19(25)28-5-2/h7-11H,4-6H2,1-3H3
InChIKeyIDOYIAHSSTWXMY-UHFFFAOYSA-N
XLogP2.51
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate (CID 175187428) is triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2)c(C(=O)OCC)c(C(=O)OCC)c1=O.
What is the InChIKey of triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The InChIKey is IDOYIAHSSTWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO7/c1-4-27-18(24)14-11-22(13-9-7-12(21)8-10-13)16(20(26)29-6-3)15(17(14)23)19(25)28-5-2/h7-11H,4-6H2,1-3H3.
What are the key properties of triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate has a molecular weight of 405.38 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(4-fluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 175187428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).