N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide

C17H12BrClFN5O4 — CID 88547095

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1
InChIInChI=1S/C17H12BrClFN5O4/c18-11-7-10(5-6-13(11)20)23-28-21-8-14-17(25-29-24-14)22-16(26)9-27-15-4-2-1-3-12(15)19/h1-8,23H,9H2,(H,22,25,26)/b21-8+
InChIKeyVJOUNKSPGGDLSW-ODCIPOBUSA-N
MW484.67 g/mol
LogP4.02
Rot. Bonds8

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide (PubChem CID 88547095) has the molecular formula C17H12BrClFN5O4 and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
PubChem CID88547095
Molecular FormulaC17H12BrClFN5O4
Molecular Weight484.67 g/mol
Exact Mass482.97
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1
InChIInChI=1S/C17H12BrClFN5O4/c18-11-7-10(5-6-13(11)20)23-28-21-8-14-17(25-29-24-14)22-16(26)9-27-15-4-2-1-3-12(15)19/h1-8,23H,9H2,(H,22,25,26)/b21-8+
InChIKeyVJOUNKSPGGDLSW-ODCIPOBUSA-N
XLogP4.02
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-methoxyacetamide
CID 88547069
N-(4-acetamido-1,2,5-oxadiazol-3-yl)-2-(2-chlorophenoxy)acetamide
CID 134706738
2-(2-bromo-4-chlorophenoxy)-N-[4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
CID 3306540
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547039
N-[4-[(E)-(3-chloroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 88547057
N-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenoxy)acetamide
CID 3544904
2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
2-(2-chlorophenoxy)-N-(4-phenylphenyl)acetamide
CID 7926033
2-(2-chlorophenoxy)-N-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 39867524
N-(5-amino-2-fluorophenyl)-2-(2-chlorophenoxy)acetamide
CID 16783197
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxyphenoxy)acetamide
CID 2578584

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide (CID 88547095) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide?
The InChIKey is VJOUNKSPGGDLSW-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H12BrClFN5O4/c18-11-7-10(5-6-13(11)20)23-28-21-8-14-17(25-29-24-14)22-16(26)9-27-15-4-2-1-3-12(15)19/h1-8,23H,9H2,(H,22,25,26)/b21-8+.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide has a molecular weight of 484.67 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-2-(2-chlorophenoxy)acetamide is sourced from PubChem (CID 88547095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).