N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide

C21H14BrFN4O5 — CID 135693593

IUPACN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H14BrFN4O5/c22-15-9-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-3-7-17(8-4-13)25-20(29)12-1-5-16(23)6-2-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+
InChIKeyDZRUYDMMWXHFCN-BHGWPJFGSA-N
MW501.27 g/mol
LogP4.22
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide

N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 135693593) has the molecular formula C21H14BrFN4O5 and a molecular weight of 501.27 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
PubChem CID135693593
Molecular FormulaC21H14BrFN4O5
Molecular Weight501.27 g/mol
Exact Mass500.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H14BrFN4O5/c22-15-9-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-3-7-17(8-4-13)25-20(29)12-1-5-16(23)6-2-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+
InChIKeyDZRUYDMMWXHFCN-BHGWPJFGSA-N
XLogP4.22
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.27
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
Benzoic acid, 4-((4-nitrobenzoyl)amino)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135568456
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 135579535
4-Fluoro-N-(4-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135957397
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 136249694
N-(3-{[(2E)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazinyl]carbonyl}phenyl)-4-fluorobenzamide
CID 135419940
N-[3-({3-bromo-2-hydroxy-5-nitrobenzylidene}amino)phenyl]-4-fluorobenzamide
CID 1085252
N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 3566817
N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 4343748
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
CID 4541006
N-{(1Z)-3-[(2E)-2-(3-bromo-2-hydroxy-5-nitrobenzylidene)hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl}-3-fluorobenzamide
CID 135578936
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 135684546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide (CID 135693593) is N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide is O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is DZRUYDMMWXHFCN-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrFN4O5/c22-15-9-14(19(28)18(10-15)27(31)32)11-24-26-21(30)13-3-7-17(8-4-13)25-20(29)12-1-5-16(23)6-2-12/h1-11,28H,(H,25,29)(H,26,30)/b24-11+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide?
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide has a molecular weight of 501.27 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 135693593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).