dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate

C17H15FN2O5 — CID 168566903

IUPACdimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccccc2=O)cc1F)C(=O)OC
InChIInChI=1S/C17H15FN2O5/c1-24-16(22)10-14(17(23)25-2)19-13-7-6-11(9-12(13)18)20-8-4-3-5-15(20)21/h3-10,19H,1-2H3/b14-10+
InChIKeyZGEFBFDCWNGDGQ-GXDHUFHOSA-N
MW346.31 g/mol
LogP1.62
Rot. Bonds5

About dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate (PubChem CID 168566903) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate
PubChem CID168566903
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Namedimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-n2ccccc2=O)cc1F)C(=O)OC
InChIInChI=1S/C17H15FN2O5/c1-24-16(22)10-14(17(23)25-2)19-13-7-6-11(9-12(13)18)20-8-4-3-5-15(20)21/h3-10,19H,1-2H3/b14-10+
InChIKeyZGEFBFDCWNGDGQ-GXDHUFHOSA-N
XLogP1.62
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4S)-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1,3-dicarboxamide
CID 68686788
(1S,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1-carboxamide
CID 68686790
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 141145339
(2R)-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-methyl-3-(2-methylphenyl)propanamide
CID 143454842
trans-(1S,2S)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 66882265
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 59800165
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
(1R,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-hydroxycyclopentane-1-carboxamide
CID 68687455
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 68854744

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate (CID 168566903) is dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-n2ccccc2=O)cc1F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate?
The InChIKey is ZGEFBFDCWNGDGQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-24-16(22)10-14(17(23)25-2)19-13-7-6-11(9-12(13)18)20-8-4-3-5-15(20)21/h3-10,19H,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate has a molecular weight of 346.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).