2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide

C17H15BrCl2N2O3 — CID 135822484

IUPAC2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(Br)c1
InChIInChI=1S/C17H15BrCl2N2O3/c1-9-3-10(2)17(13(18)4-9)25-8-15(23)22-21-7-11-5-12(19)6-14(20)16(11)24/h3-7,24H,8H2,1-2H3,(H,22,23)/b21-7+
InChIKeyPSCAWQIDCQEDCW-QPSGOUHRSA-N
MW446.13 g/mol
LogP4.61
Rot. Bonds5

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135822484) has the molecular formula C17H15BrCl2N2O3 and a molecular weight of 446.13 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135822484
Molecular FormulaC17H15BrCl2N2O3
Molecular Weight446.13 g/mol
Exact Mass443.96
IUPAC Name2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(C)c(OCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(Br)c1
InChIInChI=1S/C17H15BrCl2N2O3/c1-9-3-10(2)17(13(18)4-9)25-8-15(23)22-21-7-11-5-12(19)6-14(20)16(11)24/h3-7,24H,8H2,1-2H3,(H,22,23)/b21-7+
InChIKeyPSCAWQIDCQEDCW-QPSGOUHRSA-N
XLogP4.61
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-methylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135560356
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 136720696
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135678479
2-(2-bromo-4-ethylphenoxy)-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 4628191
2-(2-bromo-4,6-dimethylphenoxy)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]acetamide
CID 5434198
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 135884101
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 135716895
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135559947
2-(2,6-dibromo-4-methylphenoxy)-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136815939
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135881814

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide (CID 135822484) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide is Cc1cc(C)c(OCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is PSCAWQIDCQEDCW-QPSGOUHRSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O3/c1-9-3-10(2)17(13(18)4-9)25-8-15(23)22-21-7-11-5-12(19)6-14(20)16(11)24/h3-7,24H,8H2,1-2H3,(H,22,23)/b21-7+.
What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide?
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 446.13 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135822484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).