3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

C18H13FN2O3 — CID 135533241

IUPAC3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(F)c1
InChIInChI=1S/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyPBGPSQOYYDJNDF-KEBDBYFISA-N
MW324.31 g/mol
LogP3.15
Rot. Bonds3

About 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide

3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 135533241) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID135533241
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(F)c1
InChIInChI=1S/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+
InChIKeyPBGPSQOYYDJNDF-KEBDBYFISA-N
XLogP3.15
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(E)-3,4-Dihydroxy-N'-((2-methoxynaphthalen-1-YL)methylene)benzohydrazide
CID 9562794
4-Hydroxybenzoic (2-hydroxybenzylidene)hydrazide
CID 135778696
2-Hydroxy-1-naphthalaldehyde salicyloylhydrazone
CID 135458654
Benzoic acid, 4-(1,1-dimethylethyl)-, [(2-hydroxy-1-naphthalenyl)methylene]hydrazide
CID 135459006
4-Methylbenzoic (2-hydroxy-1-naphthylmethylene)hydrazide
CID 135407190
4-hydroxy-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 6906200
2-Fluoro-benzoic acid (2-methoxy-naphthalen-1-ylmethylene)-hydrazide
CID 6907975
N-[(E)-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-hydroxybenzamide
CID 9684188
4-hydroxy-N'-[(2-hydroxy-1-naphthyl)methylene]benzohydrazide
CID 135400287
Naphthalene-1-carboxylic acid (2-hydroxy-benzylidene)-hydrazide
CID 135400487
N'-cyclohexylidene-3-hydroxynaphthalene-2-carbohydrazide
CID 795531
3-Fluoro-4-hydroxy-benzoic acid (4-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 11024220

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide (CID 135533241) is 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(F)c1.
What is the InChIKey of 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is PBGPSQOYYDJNDF-KEBDBYFISA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-15-9-11(5-8-17(15)23)18(24)21-20-10-12-6-7-16(22)14-4-2-1-3-13(12)14/h1-10,22-23H,(H,21,24)/b20-10+.
What are the key properties of 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide?
3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 324.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 135533241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).