N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide

C16H12BrCl3N2O2 — CID 3694594

IUPACN-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrCl3N2O2/c1-9(10-3-2-4-11(17)5-10)21-22-16(23)8-24-15-7-13(19)12(18)6-14(15)20/h2-7H,8H2,1H3,(H,22,23)
InChIKeyIRAKLSDBVKFJEF-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.33
Rot. Bonds5

About N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide

N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 3694594) has the molecular formula C16H12BrCl3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID3694594
Molecular FormulaC16H12BrCl3N2O2
Molecular Weight450.55 g/mol
Exact Mass447.91
IUPAC NameN-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrCl3N2O2/c1-9(10-3-2-4-11(17)5-10)21-22-16(23)8-24-15-7-13(19)12(18)6-14(15)20/h2-7H,8H2,1H3,(H,22,23)
InChIKeyIRAKLSDBVKFJEF-UHFFFAOYSA-N
XLogP5.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
CID 46501069
2-(4-bromo-2-chlorophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 4632189
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
N-(1-naphthalen-2-ylethylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4583055
N-[1-(3-bromophenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4001401
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4155811
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-[(3-bromophenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 4547272
N-(heptan-4-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4050988
N-[(E)-1-(4-chlorophenyl)propylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 6018865
N-[1-(4-bromophenyl)ethylideneamino]-2-(2-chlorophenoxy)acetamide
CID 3367043
N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
CID 4580556

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 3694594) is N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide is CC(=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is IRAKLSDBVKFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl3N2O2/c1-9(10-3-2-4-11(17)5-10)21-22-16(23)8-24-15-7-13(19)12(18)6-14(15)20/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 450.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 3694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).