(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid

C15H11F2NO3 — CID 82421517

IUPAC(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(=O)c(/C=C/C(=O)O)cn1-c1ccc(F)cc1F
InChIInChI=1S/C15H11F2NO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,20,21)/b5-2+
InChIKeyIOBIFVXBWZURQN-GORDUTHDSA-N
MW291.25 g/mol
LogP2.52
Rot. Bonds3

About (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid

(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid (PubChem CID 82421517) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
PubChem CID82421517
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(=O)c(/C=C/C(=O)O)cn1-c1ccc(F)cc1F
InChIInChI=1S/C15H11F2NO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,20,21)/b5-2+
InChIKeyIOBIFVXBWZURQN-GORDUTHDSA-N
XLogP2.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 82421494
(E)-3-[1-(2,3-dimethylphenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid
CID 82419951
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
(E)-3-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54909501
(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
CID 43313206
(E)-3-(6-fluoro-1,3-dimethylindol-2-yl)prop-2-enoic acid
CID 82495984
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
3-[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 76903867

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid (CID 82421517) is (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid is Cc1cc(=O)c(/C=C/C(=O)O)cn1-c1ccc(F)cc1F.
What is the InChIKey of (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IOBIFVXBWZURQN-GORDUTHDSA-N. The full InChI is InChI=1S/C15H11F2NO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)13-4-3-11(16)7-12(13)17/h2-8H,1H3,(H,20,21)/b5-2+.
What are the key properties of (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid?
(E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid has a molecular weight of 291.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,4-difluorophenyl)-6-methyl-4-oxo-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82421517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).