N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide

C16H13Br3N2O6 — CID 135479546

IUPACN-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(Br)c(O)c(O)c1O
InChIInChI=1S/C16H13Br3N2O6/c1-26-11-4-8(17)3-10(19)16(11)27-6-12(22)21-20-5-7-2-9(18)14(24)15(25)13(7)23/h2-5,23-25H,6H2,1H3,(H,21,22)/b20-5+
InChIKeyBEUZYPDGSYPHAK-DENHBWNVSA-N
MW569.00 g/mol
LogP3.63
Rot. Bonds6

About N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide

N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide (PubChem CID 135479546) has the molecular formula C16H13Br3N2O6 and a molecular weight of 569.00 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
PubChem CID135479546
Molecular FormulaC16H13Br3N2O6
Molecular Weight569.00 g/mol
Exact Mass565.83
IUPAC NameN-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(Br)c(O)c(O)c1O
InChIInChI=1S/C16H13Br3N2O6/c1-26-11-4-8(17)3-10(19)16(11)27-6-12(22)21-20-5-7-2-9(18)14(24)15(25)13(7)23/h2-5,23-25H,6H2,1H3,(H,21,22)/b20-5+
InChIKeyBEUZYPDGSYPHAK-DENHBWNVSA-N
XLogP3.63
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.00
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,3-dibromo-4,5-dihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479543
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 135504212
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 136720696
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941996
2-[(Z)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6109313
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(3-iodophenyl)methylideneamino]acetamide
CID 4027319
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3958661

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide (CID 135479546) is N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide is COc1cc(Br)cc(Br)c1OCC(=O)N/N=C/c1cc(Br)c(O)c(O)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
The InChIKey is BEUZYPDGSYPHAK-DENHBWNVSA-N. The full InChI is InChI=1S/C16H13Br3N2O6/c1-26-11-4-8(17)3-10(19)16(11)27-6-12(22)21-20-5-7-2-9(18)14(24)15(25)13(7)23/h2-5,23-25H,6H2,1H3,(H,21,22)/b20-5+.
What are the key properties of N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide?
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide has a molecular weight of 569.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide is sourced from PubChem (CID 135479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).