N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide

C21H16FN3O4 — CID 4589448

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)NN=Cc1ccc(O)c(O)c1)c1ccccc1F
InChIInChI=1S/C21H16FN3O4/c22-16-7-3-1-5-14(16)20(28)24-17-8-4-2-6-15(17)21(29)25-23-12-13-9-10-18(26)19(27)11-13/h1-12,26-27H,(H,24,28)(H,25,29)
InChIKeyGYPWGCGYGSEFNA-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.25
Rot. Bonds5

About N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide (PubChem CID 4589448) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
PubChem CID4589448
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)NN=Cc1ccc(O)c(O)c1)c1ccccc1F
InChIInChI=1S/C21H16FN3O4/c22-16-7-3-1-5-14(16)20(28)24-17-8-4-2-6-15(17)21(29)25-23-12-13-9-10-18(26)19(27)11-13/h1-12,26-27H,(H,24,28)(H,25,29)
InChIKeyGYPWGCGYGSEFNA-UHFFFAOYSA-N
XLogP3.25
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide (CID 4589448) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide is O=C(Nc1ccccc1C(=O)NN=Cc1ccc(O)c(O)c1)c1ccccc1F.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
The InChIKey is GYPWGCGYGSEFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c22-16-7-3-1-5-14(16)20(28)24-17-8-4-2-6-15(17)21(29)25-23-12-13-9-10-18(26)19(27)11-13/h1-12,26-27H,(H,24,28)(H,25,29).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide has a molecular weight of 393.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 4589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).