3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide

C18H17N3O4 — CID 118475581

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(O)cc1/C=N/NC(=O)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C18H17N3O4/c1-12-5-7-16(22)10-15(12)11-19-20-18(24)14-4-2-3-13(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23)/b8-6+,19-11+
InChIKeyQUEOUFIUYHWIHW-MBUVCTSYSA-N
MW339.35 g/mol
LogP1.98
Rot. Bonds5

About 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide (PubChem CID 118475581) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
PubChem CID118475581
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(O)cc1/C=N/NC(=O)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C18H17N3O4/c1-12-5-7-16(22)10-15(12)11-19-20-18(24)14-4-2-3-13(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23)/b8-6+,19-11+
InChIKeyQUEOUFIUYHWIHW-MBUVCTSYSA-N
XLogP1.98
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 135546379
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(2-phenylmethoxyethylideneamino)benzamide
CID 123484801

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide (CID 118475581) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide is Cc1ccc(O)cc1/C=N/NC(=O)c1cccc(/C=C/C(=O)NO)c1.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide?
The InChIKey is QUEOUFIUYHWIHW-MBUVCTSYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-5-7-16(22)10-15(12)11-19-20-18(24)14-4-2-3-13(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23)/b8-6+,19-11+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide has a molecular weight of 339.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 118475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).