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

C14H18BrF2NO3 — CID 139579729

IUPACethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(Br)cc(C(F)F)c1=O
InChIInChI=1S/C14H18BrF2NO3/c1-4-21-14(20)11(5-8(2)3)18-7-9(15)6-10(12(16)17)13(18)19/h6-8,11-12H,4-5H2,1-3H3
InChIKeyQOPDGLMPQBTRGB-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.70
Rot. Bonds6

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

ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579729) has the molecular formula C14H18BrF2NO3 and a molecular weight of 366.20 g/mol. Its IUPAC name is ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579729
Molecular FormulaC14H18BrF2NO3
Molecular Weight366.20 g/mol
Exact Mass365.04
IUPAC Nameethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(Br)cc(C(F)F)c1=O
InChIInChI=1S/C14H18BrF2NO3/c1-4-21-14(20)11(5-8(2)3)18-7-9(15)6-10(12(16)17)13(18)19/h6-8,11-12H,4-5H2,1-3H3
InChIKeyQOPDGLMPQBTRGB-UHFFFAOYSA-N
XLogP3.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579632
Ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579670
Ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579791
Ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579863
Ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enylpyridin-1-yl]-4-methylpentanoate
CID 139579869
Ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579929
Propyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
CID 153352909
Ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156277438
Ethyl 2-(3-fluoro-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate
CID 156277439
Ethyl 2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 156277544
Ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156277547
Ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)pentanoate
CID 156277613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579729) is ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(Br)cc(C(F)F)c1=O.
What is the InChIKey of ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is QOPDGLMPQBTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO3/c1-4-21-14(20)11(5-8(2)3)18-7-9(15)6-10(12(16)17)13(18)19/h6-8,11-12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 366.20 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).