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

C20H19F2NO7 — CID 175188234

IUPACtriethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)c(F)c2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H19F2NO7/c1-4-28-18(25)12-10-23(11-7-8-13(21)14(22)9-11)16(20(27)30-6-3)15(17(12)24)19(26)29-5-2/h7-10H,4-6H2,1-3H3
InChIKeyXGFSDUBFXAHMQZ-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.65
Rot. Bonds7

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

triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate (PubChem CID 175188234) has the molecular formula C20H19F2NO7 and a molecular weight of 423.37 g/mol. Its IUPAC name is triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
PubChem CID175188234
Molecular FormulaC20H19F2NO7
Molecular Weight423.37 g/mol
Exact Mass423.11
IUPAC Nametriethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)c(F)c2)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C20H19F2NO7/c1-4-28-18(25)12-10-23(11-7-8-13(21)14(22)9-11)16(20(27)30-6-3)15(17(12)24)19(26)29-5-2/h7-10H,4-6H2,1-3H3
InChIKeyXGFSDUBFXAHMQZ-UHFFFAOYSA-N
XLogP2.65
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.65
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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Related Compounds

triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 162715184
triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
1-(3,4-difluorophenyl)-6-methyl-4-oxopyridine-3-carbohydrazide
CID 82420947
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate
CID 58271024
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate (CID 175188234) is triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate is CCOC(=O)c1cn(-c2ccc(F)c(F)c2)c(C(=O)OCC)c(C(=O)OCC)c1=O.
What is the InChIKey of triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
The InChIKey is XGFSDUBFXAHMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO7/c1-4-28-18(25)12-10-23(11-7-8-13(21)14(22)9-11)16(20(27)30-6-3)15(17(12)24)19(26)29-5-2/h7-10H,4-6H2,1-3H3.
What are the key properties of triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate?
triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate has a molecular weight of 423.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 175188234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).