2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide

C17H14Br3ClN2O3 — CID 94842273

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2c(Br)cc(Br)c(O)c2Br)cc(C)c1Cl
InChIInChI=1S/C17H14Br3ClN2O3/c1-8-3-10(4-9(2)16(8)21)26-7-14(24)23-22-6-11-12(18)5-13(19)17(25)15(11)20/h3-6,25H,7H2,1-2H3,(H,23,24)/b22-6-
InChIKeyGMHKPBNXRSMELB-HCDFXORVSA-N
MW569.48 g/mol
LogP5.48
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 94842273) has the molecular formula C17H14Br3ClN2O3 and a molecular weight of 569.48 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
PubChem CID94842273
Molecular FormulaC17H14Br3ClN2O3
Molecular Weight569.48 g/mol
Exact Mass565.82
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C\c2c(Br)cc(Br)c(O)c2Br)cc(C)c1Cl
InChIInChI=1S/C17H14Br3ClN2O3/c1-8-3-10(4-9(2)16(8)21)26-7-14(24)23-22-6-11-12(18)5-13(19)17(25)15(11)20/h3-6,25H,7H2,1-2H3,(H,23,24)/b22-6-
InChIKeyGMHKPBNXRSMELB-HCDFXORVSA-N
XLogP5.48
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
CID 5209951
2-(2,3-dimethylphenoxy)-N-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 71950391
N-[(E)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 44615960
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 6308194
2-(4-bromo-3,5-dimethylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 136511083
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 135604322
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 917786
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136661557
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 917797
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 5419126
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 19189648

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide (CID 94842273) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C\c2c(Br)cc(Br)c(O)c2Br)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is GMHKPBNXRSMELB-HCDFXORVSA-N. The full InChI is InChI=1S/C17H14Br3ClN2O3/c1-8-3-10(4-9(2)16(8)21)26-7-14(24)23-22-6-11-12(18)5-13(19)17(25)15(11)20/h3-6,25H,7H2,1-2H3,(H,23,24)/b22-6-.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 569.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 94842273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).