2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C17H17BrN2O4 — CID 40596478

IUPAC2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11-3-5-13(6-4-11)20-16(21)10-24-17-14(18)7-12(9-19-22)8-15(17)23-2/h3-9,22H,10H2,1-2H3,(H,20,21)/b19-9-
InChIKeyDUUMWGDOXHTJON-OCKHKDLRSA-N
MW393.24 g/mol
LogP3.59
Rot. Bonds6

About 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 40596478) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID40596478
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H17BrN2O4/c1-11-3-5-13(6-4-11)20-16(21)10-24-17-14(18)7-12(9-19-22)8-15(17)23-2/h3-9,22H,10H2,1-2H3,(H,20,21)/b19-9-
InChIKeyDUUMWGDOXHTJON-OCKHKDLRSA-N
XLogP3.59
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 57365553
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 19578086
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 57365555
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315454
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 21211286
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
2-[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126272531
2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126290430
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
2-[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126258921

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 40596478) is 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is DUUMWGDOXHTJON-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-11-3-5-13(6-4-11)20-16(21)10-24-17-14(18)7-12(9-19-22)8-15(17)23-2/h3-9,22H,10H2,1-2H3,(H,20,21)/b19-9-.
What are the key properties of 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 393.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 40596478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).