3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C18H17N3O5 — CID 137052218

IUPAC3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(C=CC(=O)NO)c2)ccc1O
InChIInChI=1S/C18H17N3O5/c1-26-16-10-13(5-7-15(16)22)11-19-20-18(24)14-4-2-3-12(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23)
InChIKeyVRMZXSFDLRMTKL-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.68
Rot. Bonds6

About 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137052218) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID137052218
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(C=CC(=O)NO)c2)ccc1O
InChIInChI=1S/C18H17N3O5/c1-26-16-10-13(5-7-15(16)22)11-19-20-18(24)14-4-2-3-12(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23)
InChIKeyVRMZXSFDLRMTKL-UHFFFAOYSA-N
XLogP1.68
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108
(E)-N-[(E)-(3-bromophenyl)methylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 168655078
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
N-[3-[[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 136794081
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 71537752
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 137052218) is 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(C=NNC(=O)c2cccc(C=CC(=O)NO)c2)ccc1O.
What is the InChIKey of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is VRMZXSFDLRMTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-16-10-13(5-7-15(16)22)11-19-20-18(24)14-4-2-3-12(9-14)6-8-17(23)21-25/h2-11,22,25H,1H3,(H,20,24)(H,21,23).
What are the key properties of 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 355.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137052218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).