4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C21H19FN2O4 — CID 59417583

IUPAC4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccccc2F)cc1)C(=O)NO
InChIInChI=1S/C21H19FN2O4/c1-14(25)19(21(27)24-28)23-20(26)17-12-10-15(11-13-17)6-2-3-7-16-8-4-5-9-18(16)22/h2,4-6,8-14,19,25,28H,1H3,(H,23,26)(H,24,27)/b6-2+/t14-,19+/m1/s1
InChIKeyTWKCPSXTPDQZOZ-CQCWDEHCSA-N
MW382.39 g/mol
LogP1.88
Rot. Bonds5

About 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59417583) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59417583
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccccc2F)cc1)C(=O)NO
InChIInChI=1S/C21H19FN2O4/c1-14(25)19(21(27)24-28)23-20(26)17-12-10-15(11-13-17)6-2-3-7-16-8-4-5-9-18(16)22/h2,4-6,8-14,19,25,28H,1H3,(H,23,26)(H,24,27)/b6-2+/t14-,19+/m1/s1
InChIKeyTWKCPSXTPDQZOZ-CQCWDEHCSA-N
XLogP1.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 159367410
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(2-phenylethenyl)benzamide
CID 59626772
4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 139401652
4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697716
4-[4-[4-[[2-[(2-fluorophenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161091908
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59417583) is 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccccc2F)cc1)C(=O)NO.
What is the InChIKey of 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is TWKCPSXTPDQZOZ-CQCWDEHCSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14(25)19(21(27)24-28)23-20(26)17-12-10-15(11-13-17)6-2-3-7-16-8-4-5-9-18(16)22/h2,4-6,8-14,19,25,28H,1H3,(H,23,26)(H,24,27)/b6-2+/t14-,19+/m1/s1.
What are the key properties of 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 382.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59417583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).