N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide

C16H12Br3ClN2O4 — CID 136720696

IUPACN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)c(OCC(=O)N/N=C\c2cc(Cl)cc(Br)c2O)c(Br)c1
InChIInChI=1S/C16H12Br3ClN2O4/c1-25-10-4-12(18)16(13(19)5-10)26-7-14(23)22-21-6-8-2-9(20)3-11(17)15(8)24/h2-6,24H,7H2,1H3,(H,22,23)/b21-6-
InChIKeyARPDKVVVIYZWMF-MPUCSWFWSA-N
MW571.45 g/mol
LogP4.87
Rot. Bonds6

About N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide

N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide (PubChem CID 136720696) has the molecular formula C16H12Br3ClN2O4 and a molecular weight of 571.45 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
PubChem CID136720696
Molecular FormulaC16H12Br3ClN2O4
Molecular Weight571.45 g/mol
Exact Mass567.80
IUPAC NameN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
SMILESCOc1cc(Br)c(OCC(=O)N/N=C\c2cc(Cl)cc(Br)c2O)c(Br)c1
InChIInChI=1S/C16H12Br3ClN2O4/c1-25-10-4-12(18)16(13(19)5-10)26-7-14(23)22-21-6-8-2-9(20)3-11(17)15(8)24/h2-6,24H,7H2,1H3,(H,22,23)/b21-6-
InChIKeyARPDKVVVIYZWMF-MPUCSWFWSA-N
XLogP4.87
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-dibromo-4-methoxyphenoxy)-N-[(Z)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 136749332
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135822484
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
2-(2,6-dibromo-4-methylphenoxy)-N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
CID 135688670
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3980653
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135678479
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135717336
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
N-(anthracen-9-ylmethylideneamino)-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 4540848
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
2-(2-bromo-4-methylphenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135560356

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide (CID 136720696) is N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide is COc1cc(Br)c(OCC(=O)N/N=C\c2cc(Cl)cc(Br)c2O)c(Br)c1.
What is the InChIKey of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide?
The InChIKey is ARPDKVVVIYZWMF-MPUCSWFWSA-N. The full InChI is InChI=1S/C16H12Br3ClN2O4/c1-25-10-4-12(18)16(13(19)5-10)26-7-14(23)22-21-6-8-2-9(20)3-11(17)15(8)24/h2-6,24H,7H2,1H3,(H,22,23)/b21-6-.
What are the key properties of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide?
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide has a molecular weight of 571.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide is sourced from PubChem (CID 136720696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).