2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide

C23H20BrClN2O4 — CID 126374789

IUPAC2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H20BrClN2O4/c1-29-21-12-17(13-26-31-15-22(28)27-19-5-3-2-4-6-19)11-20(24)23(21)30-14-16-7-9-18(25)10-8-16/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+
InChIKeyMAJPOZBRFLKYDB-LGJNPRDNSA-N
MW503.78 g/mol
LogP5.68
Rot. Bonds9

About 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide

2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide (PubChem CID 126374789) has the molecular formula C23H20BrClN2O4 and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide.

Molecular Properties

Compound Name2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
PubChem CID126374789
Molecular FormulaC23H20BrClN2O4
Molecular Weight503.78 g/mol
Exact Mass502.03
IUPAC Name2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H20BrClN2O4/c1-29-21-12-17(13-26-31-15-22(28)27-19-5-3-2-4-6-19)11-20(24)23(21)30-14-16-7-9-18(25)10-8-16/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+
InChIKeyMAJPOZBRFLKYDB-LGJNPRDNSA-N
XLogP5.68
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126381474
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 3922392
2-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 124551713
2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 126380130
2-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126373978
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N-(4-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 4265176
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124543066
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
2-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 126381158

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide?
The IUPAC name of 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide (CID 126374789) is 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide.
What is the SMILES notation for 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide?
The canonical SMILES for 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide is COc1cc(/C=N/OCC(=O)Nc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide?
The InChIKey is MAJPOZBRFLKYDB-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20BrClN2O4/c1-29-21-12-17(13-26-31-15-22(28)27-19-5-3-2-4-6-19)11-20(24)23(21)30-14-16-7-9-18(25)10-8-16/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+.
What are the key properties of 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide?
2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide has a molecular weight of 503.78 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide is sourced from PubChem (CID 126374789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).