2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C25H24BrClN2O4 — CID 19207863

IUPAC2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H24BrClN2O4/c1-16-11-22(24(26)17(2)25(16)27)33-15-23(30)29-28-13-19-9-10-20(21(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+
InChIKeyZFESXQIWWQAOSI-XODNFHPESA-N
MW531.83 g/mol
LogP5.84
Rot. Bonds9

About 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 19207863) has the molecular formula C25H24BrClN2O4 and a molecular weight of 531.83 g/mol. Its IUPAC name is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID19207863
Molecular FormulaC25H24BrClN2O4
Molecular Weight531.83 g/mol
Exact Mass530.06
IUPAC Name2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H24BrClN2O4/c1-16-11-22(24(26)17(2)25(16)27)33-15-23(30)29-28-13-19-9-10-20(21(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+
InChIKeyZFESXQIWWQAOSI-XODNFHPESA-N
XLogP5.84
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 55.84
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-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 19207867
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802
2-(2-chlorophenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190146
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6023296
2-(2-tert-butyl-4-methylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19169677
2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
2-(2-bromo-4-methylphenoxy)-N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19190410
2-(4-bromo-2-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19208369
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 4176982
2-(2,4-dimethylphenoxy)-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19190457

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 19207863) is 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2cc(C)c(Cl)c(C)c2Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZFESXQIWWQAOSI-XODNFHPESA-N. The full InChI is InChI=1S/C25H24BrClN2O4/c1-16-11-22(24(26)17(2)25(16)27)33-15-23(30)29-28-13-19-9-10-20(21(12-19)31-3)32-14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,29,30)/b28-13+.
What are the key properties of 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 531.83 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19207863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).