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

C17H23F2NO3 — CID 139579869

IUPACethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate
SMILESC=CCc1cc(C(F)F)c(=O)n(C(CC(C)C)C(=O)OCC)c1
InChIInChI=1S/C17H23F2NO3/c1-5-7-12-9-13(15(18)19)16(21)20(10-12)14(8-11(3)4)17(22)23-6-2/h5,9-11,14-15H,1,6-8H2,2-4H3
InChIKeyDDTCDGBXPRYIHS-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.66
Rot. Bonds8

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

ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579869) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate
PubChem CID139579869
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate
SMILESC=CCc1cc(C(F)F)c(=O)n(C(CC(C)C)C(=O)OCC)c1
InChIInChI=1S/C17H23F2NO3/c1-5-7-12-9-13(15(18)19)16(21)20(10-12)14(8-11(3)4)17(22)23-6-2/h5,9-11,14-15H,1,6-8H2,2-4H3
InChIKeyDDTCDGBXPRYIHS-UHFFFAOYSA-N
XLogP3.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
CID 70977046
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-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579717
Ethyl 2-[5-bromo-3-(difluoromethyl)-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579729
Ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579744
Ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579749
ethyl 2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579760
Ethyl 2-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579763
2-[3-(Difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579828
Ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579863
Ethyl 2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate (CID 139579869) is ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate is C=CCc1cc(C(F)F)c(=O)n(C(CC(C)C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate?
The InChIKey is DDTCDGBXPRYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-5-7-12-9-13(15(18)19)16(21)20(10-12)14(8-11(3)4)17(22)23-6-2/h5,9-11,14-15H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate has a molecular weight of 327.37 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enyl-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).