3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C17H16FN3O3 — CID 171980626

IUPAC3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c(O)c1
InChIInChI=1S/C17H16FN3O3/c1-11-5-6-13(15(22)7-11)9-20-21-16(23)10-19-17(24)12-3-2-4-14(18)8-12/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)/b20-9+
InChIKeyIVUVLYOCZQCYCC-AWQFTUOYSA-N
MW329.33 g/mol
LogP1.72
Rot. Bonds5

About 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 171980626) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID171980626
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c(O)c1
InChIInChI=1S/C17H16FN3O3/c1-11-5-6-13(15(22)7-11)9-20-21-16(23)10-19-17(24)12-3-2-4-14(18)8-12/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)/b20-9+
InChIKeyIVUVLYOCZQCYCC-AWQFTUOYSA-N
XLogP1.72
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.72
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

3-fluoro-N-[(2-hydroxy-4-methylphenyl)methylideneamino]benzamide
CID 795218
N-[2-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 3354165
N-[2-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 135685403
N-[2-[(2E)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 135419454
3-fluoro-N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4195125
3-fluoro-N-[2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-2-oxoethyl]benzamide
CID 5333730
3-fluoro-N-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6271651
N-[2-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4188604
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136732643
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135644980
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 136758798
N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 171980626) is 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)c(O)c1.
What is the InChIKey of 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is IVUVLYOCZQCYCC-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11-5-6-13(15(22)7-11)9-20-21-16(23)10-19-17(24)12-3-2-4-14(18)8-12/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)/b20-9+.
What are the key properties of 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 329.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(2E)-2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 171980626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).