N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

C18H17BrFN3O4 — CID 135479610

IUPACN-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-2-27-15-7-11(6-14(19)17(15)25)9-22-23-16(24)10-21-18(26)12-4-3-5-13(20)8-12/h3-9,25H,2,10H2,1H3,(H,21,26)(H,23,24)/b22-9+
InChIKeyFPLHBTGBGQGGHJ-LSFURLLWSA-N
MW438.25 g/mol
LogP2.57
Rot. Bonds7

About N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 135479610) has the molecular formula C18H17BrFN3O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID135479610
Molecular FormulaC18H17BrFN3O4
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC NameN-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C18H17BrFN3O4/c1-2-27-15-7-11(6-14(19)17(15)25)9-22-23-16(24)10-21-18(26)12-4-3-5-13(20)8-12/h3-9,25H,2,10H2,1H3,(H,21,26)(H,23,24)/b22-9+
InChIKeyFPLHBTGBGQGGHJ-LSFURLLWSA-N
XLogP2.57
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135420141
N-(2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)-2-oxoethyl)-3-bromobenzamide
CID 6870705
N'-(3-bromo-4-ethoxy-5-methoxybenzylidene)benzohydrazide
CID 5453070
N'-(3-Bromo-4-hydroxy-5-methoxybenzylidene)benzohydrazide
CID 135642477
N-({N'-[(E)-(3-Bromophenyl)methylidene]hydrazinecarbonyl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9624312
N-{2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide (non-preferred name)
CID 135458953
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 135479500
2-[(2E)-2-(3-bromo-5-ethoxy-4-hydroxybenzylidene)hydrazinyl]-2-oxo-N-[3-(propan-2-yloxy)propyl]acetamide
CID 135517070
2-[(2E)-2-(3-bromo-4-hydroxy-5-methoxybenzylidene)hydrazinyl]-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 135628658
N-[(E)-(2-bromo-4-hydroxy-3-methoxyphenyl)methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
CID 137317293
N-(2-(2-(3-Bromobenzylidene)hydrazino)-2-oxoethyl)-3,4-dimethoxybenzamide
CID 6868765
Hippuric (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437616

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (CID 135479610) is N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(F)c2)cc(Br)c1O.
What is the InChIKey of N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is FPLHBTGBGQGGHJ-LSFURLLWSA-N. The full InChI is InChI=1S/C18H17BrFN3O4/c1-2-27-15-7-11(6-14(19)17(15)25)9-22-23-16(24)10-21-18(26)12-4-3-5-13(20)8-12/h3-9,25H,2,10H2,1H3,(H,21,26)(H,23,24)/b22-9+.
What are the key properties of N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 438.25 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 135479610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).