ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate

C22H24FNO4 — CID 166831514

IUPACethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate
SMILESC/C=C\C=c1\c(O)c(C(=O)OCC)c(=O)n(Cc2ccc(F)cc2)\c1=C/CC
InChIInChI=1S/C22H24FNO4/c1-4-7-9-17-18(8-5-2)24(14-15-10-12-16(23)13-11-15)21(26)19(20(17)25)22(27)28-6-3/h4,7-13,25H,5-6,14H2,1-3H3/b7-4-,17-9+,18-8-
InChIKeyVTJUBLRYVHLENG-RKVZSITKSA-N
MW385.44 g/mol
LogP2.47
Rot. Bonds6

About ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate

ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate (PubChem CID 166831514) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate
PubChem CID166831514
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nameethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate
SMILESC/C=C\C=c1\c(O)c(C(=O)OCC)c(=O)n(Cc2ccc(F)cc2)\c1=C/CC
InChIInChI=1S/C22H24FNO4/c1-4-7-9-17-18(8-5-2)24(14-15-10-12-16(23)13-11-15)21(26)19(20(17)25)22(27)28-6-3/h4,7-13,25H,5-6,14H2,1-3H3/b7-4-,17-9+,18-8-
InChIKeyVTJUBLRYVHLENG-RKVZSITKSA-N
XLogP2.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate?
The IUPAC name of ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate (CID 166831514) is ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate.
What is the SMILES notation for ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate?
The canonical SMILES for ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate is C/C=C\C=c1\c(O)c(C(=O)OCC)c(=O)n(Cc2ccc(F)cc2)\c1=C/CC.
What is the InChIKey of ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate?
The InChIKey is VTJUBLRYVHLENG-RKVZSITKSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-4-7-9-17-18(8-5-2)24(14-15-10-12-16(23)13-11-15)21(26)19(20(17)25)22(27)28-6-3/h4,7-13,25H,5-6,14H2,1-3H3/b7-4-,17-9+,18-8-.
What are the key properties of ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate?
ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate is sourced from PubChem (CID 166831514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).