4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C19H20N2O5 — CID 139401652

IUPAC4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)C(NC(=O)c1ccc(/C=C/C=C/c2ccoc2)cc1)C(=O)NO
InChIInChI=1S/C19H20N2O5/c1-13(22)17(19(24)21-25)20-18(23)16-8-6-14(7-9-16)4-2-3-5-15-10-11-26-12-15/h2-13,17,22,25H,1H3,(H,20,23)(H,21,24)/b4-2+,5-3+/t13-,17?/m1/s1
InChIKeyJWLNZFJGKSYULK-LXDFBMDTSA-N
MW356.38 g/mol
LogP1.99
Rot. Bonds7

About 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 139401652) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID139401652
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)C(NC(=O)c1ccc(/C=C/C=C/c2ccoc2)cc1)C(=O)NO
InChIInChI=1S/C19H20N2O5/c1-13(22)17(19(24)21-25)20-18(23)16-8-6-14(7-9-16)4-2-3-5-15-10-11-26-12-15/h2-13,17,22,25H,1H3,(H,20,23)(H,21,24)/b4-2+,5-3+/t13-,17?/m1/s1
InChIKeyJWLNZFJGKSYULK-LXDFBMDTSA-N
XLogP1.99
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(2-phenylethenyl)benzamide
CID 59626772
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-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
4-[(E)-4-(2-fluorophenyl)but-1-en-3-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417583
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-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
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-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-(hydroxyiminomethyl)thiophen-2-yl]benzamide
CID 173007462
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 139401652) is 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)C(NC(=O)c1ccc(/C=C/C=C/c2ccoc2)cc1)C(=O)NO.
What is the InChIKey of 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is JWLNZFJGKSYULK-LXDFBMDTSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(22)17(19(24)21-25)20-18(23)16-8-6-14(7-9-16)4-2-3-5-15-10-11-26-12-15/h2-13,17,22,25H,1H3,(H,20,23)(H,21,24)/b4-2+,5-3+/t13-,17?/m1/s1.
What are the key properties of 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 356.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(furan-3-yl)buta-1,3-dienyl]-N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 139401652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).