N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide

C22H25NO6 — CID 163122210

IUPACN-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide
SMILESCOc1oc(C2CC(=CC(C)=Cc3ccc([NH+]([O-])O)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C22H25NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19,23,25H,11-12H2,1-4H3
InChIKeyBXFGVPAAKODUET-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.16
Rot. Bonds5

About N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide

N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide (PubChem CID 163122210) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide
PubChem CID163122210
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC NameN-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide
SMILESCOc1oc(C2CC(=CC(C)=Cc3ccc([NH+]([O-])O)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C22H25NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19,23,25H,11-12H2,1-4H3
InChIKeyBXFGVPAAKODUET-UHFFFAOYSA-N
XLogP3.16
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide (CID 163122210) is N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide is COc1oc(C2CC(=CC(C)=Cc3ccc([NH+]([O-])O)cc3)CO2)c(C)c(=O)c1C.
What is the InChIKey of N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide?
The InChIKey is BXFGVPAAKODUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19,23,25H,11-12H2,1-4H3.
What are the key properties of N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide?
N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide has a molecular weight of 399.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzeneamine oxide is sourced from PubChem (CID 163122210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).