4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C17H15N3O6 — CID 135928012

IUPAC4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIInChI=1S/C17H15N3O6/c21-13-7-6-12(15(23)16(13)24)9-18-19-17(25)11-4-1-10(2-5-11)3-8-14(22)20-26/h1-9,21,23-24,26H,(H,19,25)(H,20,22)/b8-3+,18-9+
InChIKeyKGDMFBRXTHKRPA-GRCJMCHGSA-N
MW357.32 g/mol
LogP1.09
Rot. Bonds5

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135928012) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID135928012
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIInChI=1S/C17H15N3O6/c21-13-7-6-12(15(23)16(13)24)9-18-19-17(25)11-4-1-10(2-5-11)3-8-14(22)20-26/h1-9,21,23-24,26H,(H,19,25)(H,20,22)/b8-3+,18-9+
InChIKeyKGDMFBRXTHKRPA-GRCJMCHGSA-N
XLogP1.09
TPSA151.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

Dyngo-4a
CID 136227923
2,3-Dihydroxybenzylidene-benzohydrazide
CID 336729
N'-[(2,3,4-trihydroxyphenyl)methyl]benzohydrazide
CID 134147280
(E)-N'-(2,3,4-Trihydroxybenzylidene)benzohydrazide
CID 135433444
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-hydroxybenzohydrazide
CID 135459120
2-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]benzamide
CID 135883086
4-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137211259
3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137283260
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137283387
2-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137283404
4-bromo-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137289960
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137290226

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 135928012) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO.
What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is KGDMFBRXTHKRPA-GRCJMCHGSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-13-7-6-12(15(23)16(13)24)9-18-19-17(25)11-4-1-10(2-5-11)3-8-14(22)20-26/h1-9,21,23-24,26H,(H,19,25)(H,20,22)/b8-3+,18-9+.
What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 357.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135928012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).