N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide

C17H12BrF4N3O4 — CID 135438770

IUPACN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C17H12BrF4N3O4/c18-10-5-6-12(26)9(7-10)8-23-25-15(28)14(27)24-11-3-1-2-4-13(11)29-17(21,22)16(19)20/h1-8,16,26H,(H,24,27)(H,25,28)/b23-8+
InChIKeyCACWPPWNCCXMRE-LIMNOBDPSA-N
MW478.20 g/mol
LogP3.48
Rot. Bonds6

About N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide

N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide (PubChem CID 135438770) has the molecular formula C17H12BrF4N3O4 and a molecular weight of 478.20 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
PubChem CID135438770
Molecular FormulaC17H12BrF4N3O4
Molecular Weight478.20 g/mol
Exact Mass476.99
IUPAC NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C17H12BrF4N3O4/c18-10-5-6-12(26)9(7-10)8-23-25-15(28)14(27)24-11-3-1-2-4-13(11)29-17(21,22)16(19)20/h1-8,16,26H,(H,24,27)(H,25,28)/b23-8+
InChIKeyCACWPPWNCCXMRE-LIMNOBDPSA-N
XLogP3.48
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.20
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(2-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 9597156
2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-N-(2-ethoxyphenyl)-2-oxoacetamide
CID 135439741
N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 56642868
2-[(2E)-2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 135419650
2-[(2E)-2-(5-chloro-2-hydroxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 135420208
N-{2-[2-(5-bromo-2-methoxybenzylidene)hydrazino]-2-oxoethyl}-N-(2-ethoxyphenyl)methanesulfonamide
CID 6876898
2-[(2E)-2-(3-methoxybenzylidene)hydrazino]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 9597154
2-(2-(3-Bromobenzylidene)hydrazino)-N-(2-methoxyphenyl)-2-oxoacetamide
CID 9591574
2-[(2E)-2-benzylidenehydrazinyl]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 9597151
2-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-2-oxo-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 135420209
2-(2-(5-Bromo-2-methoxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 9565512
2-(2-(5-Bromo-2-ethoxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 9688548

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide (CID 135438770) is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide is O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
The InChIKey is CACWPPWNCCXMRE-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H12BrF4N3O4/c18-10-5-6-12(26)9(7-10)8-23-25-15(28)14(27)24-11-3-1-2-4-13(11)29-17(21,22)16(19)20/h1-8,16,26H,(H,24,27)(H,25,28)/b23-8+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide?
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide has a molecular weight of 478.20 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]oxamide is sourced from PubChem (CID 135438770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).