4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C22H26N2O6 — CID 155392845

IUPAC4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCOCCOCc1ccc(C#Cc2ccc(C(=O)NC(CC)C(=O)NO)cc2)o1
InChIInChI=1S/C22H26N2O6/c1-3-20(22(26)24-27)23-21(25)17-8-5-16(6-9-17)7-10-18-11-12-19(30-18)15-29-14-13-28-4-2/h5-6,8-9,11-12,20,27H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAJGISTGNRUNNJQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.25
Rot. Bonds10

About 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 155392845) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID155392845
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCCOCCOCc1ccc(C#Cc2ccc(C(=O)NC(CC)C(=O)NO)cc2)o1
InChIInChI=1S/C22H26N2O6/c1-3-20(22(26)24-27)23-21(25)17-8-5-16(6-9-17)7-10-18-11-12-19(30-18)15-29-14-13-28-4-2/h5-6,8-9,11-12,20,27H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAJGISTGNRUNNJQ-UHFFFAOYSA-N
XLogP2.25
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-[2-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]ethynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155407303
4-[4-[5-[2-(2-hydroxyethoxy)ethoxymethyl]furan-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155392900
N-[(2S)-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(5-methyl-3-phenylfuran-2-yl)ethynyl]benzamide
CID 155392874
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
1-[4-[2-(5-ethylfuran-2-yl)ethynyl]phenyl]ethanone
CID 139401599
(2S)-N-hydroxy-N'-(2-methoxyethyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanediamide
CID 71580275
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155384654
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 155392845) is 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CCOCCOCc1ccc(C#Cc2ccc(C(=O)NC(CC)C(=O)NO)cc2)o1.
What is the InChIKey of 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is AJGISTGNRUNNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-20(22(26)24-27)23-21(25)17-8-5-16(6-9-17)7-10-18-11-12-19(30-18)15-29-14-13-28-4-2/h5-6,8-9,11-12,20,27H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 414.46 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-ethoxyethoxymethyl)furan-2-yl]ethynyl]-N-[1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 155392845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).