2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide

C23H20BrClN2O4 — CID 126380130

IUPAC2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrClN2O4/c1-29-22-12-17(4-11-21(22)30-14-16-2-5-18(24)6-3-16)13-26-31-15-23(28)27-20-9-7-19(25)8-10-20/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+
InChIKeyMIIZJQHGUIFTIE-LGJNPRDNSA-N
MW503.78 g/mol
LogP5.68
Rot. Bonds9

About 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide

2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide (PubChem CID 126380130) has the molecular formula C23H20BrClN2O4 and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
PubChem CID126380130
Molecular FormulaC23H20BrClN2O4
Molecular Weight503.78 g/mol
Exact Mass502.03
IUPAC Name2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
SMILESCOc1cc(/C=N/OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrClN2O4/c1-29-22-12-17(4-11-21(22)30-14-16-2-5-18(24)6-3-16)13-26-31-15-23(28)27-20-9-7-19(25)8-10-20/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+
InChIKeyMIIZJQHGUIFTIE-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

N-(4-chlorophenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxyacetamide
CID 4265176
N-(4-bromophenyl)-2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide
CID 7668804
N-(4-chlorophenyl)-2-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]oxyacetamide
CID 124552082
3-[[2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxyacetyl]amino]-N-methylbenzamide
CID 24581600
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 3922392
2-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(ethylcarbamoyl)acetamide
CID 7642554
2-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126374789
N-(4-chlorophenyl)-2-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 126380354
N-[4-(difluoromethoxy)phenyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 6893064
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
2-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]oxy-N-(4-chlorophenyl)acetamide
CID 124551705
2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(2-methylcyclohexyl)acetamide
CID 4535395

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide (CID 126380130) is 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide is COc1cc(/C=N/OCC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide?
The InChIKey is MIIZJQHGUIFTIE-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20BrClN2O4/c1-29-22-12-17(4-11-21(22)30-14-16-2-5-18(24)6-3-16)13-26-31-15-23(28)27-20-9-7-19(25)8-10-20/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+.
What are the key properties of 2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide?
2-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide 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)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxy-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126380130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).