ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate

C20H24FNO5 — CID 139620463

IUPACethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O
InChIInChI=1S/C20H24FNO5/c1-4-25-18(26-5-2)13-22-17(14-7-9-15(21)10-8-14)12-11-16(19(22)23)20(24)27-6-3/h7-12,18H,4-6,13H2,1-3H3
InChIKeyBOXPRGGGLZGWQT-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.23
Rot. Bonds9

About ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate

ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate (PubChem CID 139620463) has the molecular formula C20H24FNO5 and a molecular weight of 377.41 g/mol. Its IUPAC name is ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate
PubChem CID139620463
Molecular FormulaC20H24FNO5
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nameethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O
InChIInChI=1S/C20H24FNO5/c1-4-25-18(26-5-2)13-22-17(14-7-9-15(21)10-8-14)12-11-16(19(22)23)20(24)27-6-3/h7-12,18H,4-6,13H2,1-3H3
InChIKeyBOXPRGGGLZGWQT-UHFFFAOYSA-N
XLogP3.23
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate (CID 139620463) is ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(F)cc2)n(CC(OCC)OCC)c1=O.
What is the InChIKey of ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate?
The InChIKey is BOXPRGGGLZGWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5/c1-4-25-18(26-5-2)13-22-17(14-7-9-15(21)10-8-14)12-11-16(19(22)23)20(24)27-6-3/h7-12,18H,4-6,13H2,1-3H3.
What are the key properties of ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate?
ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-diethoxyethyl)-6-(4-fluorophenyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 139620463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).