N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide

C23H21NO5 — CID 153034618

IUPACN-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide
SMILESCc1cc(C=Cc2cccc(C(=O)Oc3ccccc3[NH+]([O-])O)c2)cc(C)c1O
InChIInChI=1S/C23H21NO5/c1-15-12-18(13-16(2)22(15)25)11-10-17-6-5-7-19(14-17)23(26)29-21-9-4-3-8-20(21)24(27)28/h3-14,24-25,27H,1-2H3
InChIKeyVEMJFBRCBBJBEA-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.80
Rot. Bonds5

About N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide

N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide (PubChem CID 153034618) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide
PubChem CID153034618
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC NameN-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide
SMILESCc1cc(C=Cc2cccc(C(=O)Oc3ccccc3[NH+]([O-])O)c2)cc(C)c1O
InChIInChI=1S/C23H21NO5/c1-15-12-18(13-16(2)22(15)25)11-10-17-6-5-7-19(14-17)23(26)29-21-9-4-3-8-20(21)24(27)28/h3-14,24-25,27H,1-2H3
InChIKeyVEMJFBRCBBJBEA-UHFFFAOYSA-N
XLogP3.80
TPSA94.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
CID 77482397
[4-(4-hydroxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 3-formylbenzoate
CID 88952564
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-N-propylbenzamide
CID 53250516
(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482241
(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482610
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
(4-fluorophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137130111
(2-methylphenyl) 3-bromobenzoate
CID 530789
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
2-methyl-4,6-bis[(E)-2-phenylethenyl]phenol
CID 6071425
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide?
The IUPAC name of N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide (CID 153034618) is N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide.
What is the SMILES notation for N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide?
The canonical SMILES for N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide is Cc1cc(C=Cc2cccc(C(=O)Oc3ccccc3[NH+]([O-])O)c2)cc(C)c1O.
What is the InChIKey of N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide?
The InChIKey is VEMJFBRCBBJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-15-12-18(13-16(2)22(15)25)11-10-17-6-5-7-19(14-17)23(26)29-21-9-4-3-8-20(21)24(27)28/h3-14,24-25,27H,1-2H3.
What are the key properties of N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide?
N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide has a molecular weight of 391.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoyl]oxybenzeneamine oxide is sourced from PubChem (CID 153034618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).