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

C21H15FN4O5 — CID 135957397

IUPAC4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H15FN4O5/c22-16-5-1-13(2-6-16)20(28)24-17-7-3-14(4-8-17)21(29)25-23-12-15-11-18(26(30)31)9-10-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyDANCCQSZWKVXAL-FSJBWODESA-N
MW422.37 g/mol
LogP3.46
Rot. Bonds6

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

4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 135957397) has the molecular formula C21H15FN4O5 and a molecular weight of 422.37 g/mol. Its IUPAC name is 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID135957397
Molecular FormulaC21H15FN4O5
Molecular Weight422.37 g/mol
Exact Mass422.10
IUPAC Name4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H15FN4O5/c22-16-5-1-13(2-6-16)20(28)24-17-7-3-14(4-8-17)21(29)25-23-12-15-11-18(26(30)31)9-10-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+
InChIKeyDANCCQSZWKVXAL-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 135957397) is 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is DANCCQSZWKVXAL-FSJBWODESA-N. The full InChI is InChI=1S/C21H15FN4O5/c22-16-5-1-13(2-6-16)20(28)24-17-7-3-14(4-8-17)21(29)25-23-12-15-11-18(26(30)31)9-10-19(15)27/h1-12,27H,(H,24,28)(H,25,29)/b23-12+.
What are the key properties of 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
4-[(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 4-[(4-fluorobenzoyl)amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135957397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).