N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H17BrFN3O4 — CID 126235244

IUPACN-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17BrFN3O4/c23-18-6-9-21(31-14-16-2-1-3-20(10-16)27(29)30)17(12-18)13-25-26-22(28)11-15-4-7-19(24)8-5-15/h1-10,12-13H,11,14H2,(H,26,28)/b25-13+
InChIKeyIZAGCCGBTZAPLJ-DHRITJCHSA-N
MW486.30 g/mol
LogP4.77
Rot. Bonds8

About N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126235244) has the molecular formula C22H17BrFN3O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126235244
Molecular FormulaC22H17BrFN3O4
Molecular Weight486.30 g/mol
Exact Mass485.04
IUPAC NameN-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17BrFN3O4/c23-18-6-9-21(31-14-16-2-1-3-20(10-16)27(29)30)17(12-18)13-25-26-22(28)11-15-4-7-19(24)8-5-15/h1-10,12-13H,11,14H2,(H,26,28)/b25-13+
InChIKeyIZAGCCGBTZAPLJ-DHRITJCHSA-N
XLogP4.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-ethoxy-N'-[(E)-(4-nitrophenyl)methylidene]benzohydrazide
CID 46498065
(4-Methoxy-phenyl)-acetic acid (3-bromo-2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135529651
5-bromo-N'-(4-{2-cyano-4-nitrophenoxy}benzylidene)-2-methoxybenzohydrazide
CID 6872759
2-(4-Bromophenoxy)-N'-(3-nitrobenzylidene)propanohydrazide
CID 5334904
N'-(5-bromo-2-methoxybenzylidene)-4-nitrobenzohydrazide
CID 9667632
2-(4-Bromophenoxy)-N'-(3-nitrobenzylidene)acetohydrazide
CID 6870630
4-Bromo-2-(2-((2-nitrophenoxy)acetyl)carbohydrazonoyl)phenyl benzoate
CID 9597498
4-Bromo-2-(2-(3-nitrobenzoyl)carbohydrazonoyl)phenyl 4-methoxybenzoate
CID 9634693
4-(2-((4-Nitrophenoxy)acetyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 9672065
N'-[(E)-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}methylidene]-2-(4-nitrophenyl)acetohydrazide
CID 9623148
3-bromo-N'-{4-methoxy-3-[(4-nitrophenoxy)methyl]benzylidene}benzohydrazide
CID 5348656
3-bromo-N'-(3-{2-cyano-4-nitrophenoxy}benzylidene)benzohydrazide
CID 6872546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126235244) is N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is IZAGCCGBTZAPLJ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrFN3O4/c23-18-6-9-21(31-14-16-2-1-3-20(10-16)27(29)30)17(12-18)13-25-26-22(28)11-15-4-7-19(24)8-5-15/h1-10,12-13H,11,14H2,(H,26,28)/b25-13+.
What are the key properties of N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 486.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126235244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).