N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide

C21H14Br2FN3O3 — CID 135419940

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H14Br2FN3O3/c22-15-8-14(19(28)18(23)10-15)11-25-27-21(30)13-2-1-3-17(9-13)26-20(29)12-4-6-16(24)7-5-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11+
InChIKeyCIPJBKARKPBWOS-OPEKNORGSA-N
MW535.17 g/mol
LogP5.07
Rot. Bonds5

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 135419940) has the molecular formula C21H14Br2FN3O3 and a molecular weight of 535.17 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
PubChem CID135419940
Molecular FormulaC21H14Br2FN3O3
Molecular Weight535.17 g/mol
Exact Mass532.94
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H14Br2FN3O3/c22-15-8-14(19(28)18(23)10-15)11-25-27-21(30)13-2-1-3-17(9-13)26-20(29)12-4-6-16(24)7-5-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11+
InChIKeyCIPJBKARKPBWOS-OPEKNORGSA-N
XLogP5.07
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
N'1-(3,5-dibromo-2-hydroxybenzylidene)-4-(dimethylamino)benzene-1-carbohydrazide
CID 135520577
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
N-(4-{[2-(3-bromo-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135433310
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
(E)-3-(2-(3,5-Dibromo-2-hydroxybenzylidene)hydrazinyl)benzoic acid
CID 135516998
5-bromo-N-[1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-hydroxybenzamide
CID 25237427
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
N-(4-{N'-[(E)-(5-Bromo-2-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)-4-fluorobenzamide
CID 135693593
2-[(5-bromo-2-hydroxybenzylidene)amino]-N-phenylbenzamide
CID 1009807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide (CID 135419940) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is CIPJBKARKPBWOS-OPEKNORGSA-N. The full InChI is InChI=1S/C21H14Br2FN3O3/c22-15-8-14(19(28)18(23)10-15)11-25-27-21(30)13-2-1-3-17(9-13)26-20(29)12-4-6-16(24)7-5-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide has a molecular weight of 535.17 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 135419940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).