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

C21H15FN4O5 — CID 135957371

IUPAC3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FN4O5/c22-16-6-4-13(5-7-16)20(28)24-17-3-1-2-14(10-17)21(29)25-23-12-15-11-18(26(30)31)8-9-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyVEEOLYDIMONYOU-FSJBWODESA-N
MW422.37 g/mol
LogP3.46
Rot. Bonds6

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

3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135957371) has the molecular formula C21H15FN4O5 and a molecular weight of 422.37 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135957371
Molecular FormulaC21H15FN4O5
Molecular Weight422.37 g/mol
Exact Mass422.10
IUPAC Name3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H15FN4O5/c22-16-6-4-13(5-7-16)20(28)24-17-3-1-2-14(10-17)21(29)25-23-12-15-11-18(26(30)31)8-9-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyVEEOLYDIMONYOU-FSJBWODESA-N
XLogP3.46
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.46
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

3-Nitro-benzoic acid (2-hydroxy-benzylidene)-hydrazide
CID 3094002
Benzamide, 4-methyl-N-[3-(4-hydroxybenzylidenhydrazinocarbonyl)phenyl]-
CID 135419955
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]naphthalene-1-carbohydrazide
CID 135403159
N'-(2-hydroxy-5-nitrobenzylidene)-4-nitrobenzohydrazide
CID 86261394
4-[2-(3-hydroxybenzylidene)hydrazino]-3-nitro-N-(4-methylphenyl)benzamide
CID 9648076
N-(4-{N'-[(E)-(3-Hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)-3-nitrobenzamide
CID 46496335
N'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
4-[2-(2-hydroxybenzylidene)hydrazino]-3-nitro-N-(2-methylphenyl)benzamide
CID 135489027

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135957371) is 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is VEEOLYDIMONYOU-FSJBWODESA-N. The full InChI is InChI=1S/C21H15FN4O5/c22-16-6-4-13(5-7-16)20(28)24-17-3-1-2-14(10-17)21(29)25-23-12-15-11-18(26(30)31)8-9-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+.
What are the key properties of 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 422.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135957371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).