ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate

C16H21F2NO4 — CID 139579863

IUPACethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CC=O)cc(C(F)F)c1=O
InChIInChI=1S/C16H21F2NO4/c1-4-23-16(22)13(7-10(2)3)19-9-11(5-6-20)8-12(14(17)18)15(19)21/h6,8-10,13-14H,4-5,7H2,1-3H3
InChIKeyXISNXMCIXFLHPL-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.68
Rot. Bonds8

About ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate

ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579863) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate
PubChem CID139579863
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CC=O)cc(C(F)F)c1=O
InChIInChI=1S/C16H21F2NO4/c1-4-23-16(22)13(7-10(2)3)19-9-11(5-6-20)8-12(14(17)18)15(19)21/h6,8-10,13-14H,4-5,7H2,1-3H3
InChIKeyXISNXMCIXFLHPL-UHFFFAOYSA-N
XLogP2.68
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate (CID 139579863) is ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CC=O)cc(C(F)F)c1=O.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate?
The InChIKey is XISNXMCIXFLHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-4-23-16(22)13(7-10(2)3)19-9-11(5-6-20)8-12(14(17)18)15(19)21/h6,8-10,13-14H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate has a molecular weight of 329.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).