N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C17H15BrFN3O3 — CID 135821559

IUPACN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H15BrFN3O3/c18-12-1-6-15(23)11(9-12)10-20-22-17(25)8-7-16(24)21-14-4-2-13(19)3-5-14/h1-6,9-10,23H,7-8H2,(H,21,24)(H,22,25)/b20-10+
InChIKeyHVPFUNRFEVSSOD-KEBDBYFISA-N
MW408.23 g/mol
LogP3.16
Rot. Bonds6

About N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 135821559) has the molecular formula C17H15BrFN3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID135821559
Molecular FormulaC17H15BrFN3O3
Molecular Weight408.23 g/mol
Exact Mass407.03
IUPAC NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H15BrFN3O3/c18-12-1-6-15(23)11(9-12)10-20-22-17(25)8-7-16(24)21-14-4-2-13(19)3-5-14/h1-6,9-10,23H,7-8H2,(H,21,24)(H,22,25)/b20-10+
InChIKeyHVPFUNRFEVSSOD-KEBDBYFISA-N
XLogP3.16
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 53.16
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

1-(4-fluorophenyl)-N'-(2-hydroxybenzylidene)-5-oxo-3-pyrrolidinecarbohydrazide
CID 135536624
4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135625972
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135421766
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide
CID 135517031
N-(4-Bromophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135609369
5-bromo-2-hydroxybenzaldehyde N-phenylsemicarbazone
CID 135401440
N-(4-fluorophenyl)-4-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxobutanamide
CID 135439722
N'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 135821559) is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is HVPFUNRFEVSSOD-KEBDBYFISA-N. The full InChI is InChI=1S/C17H15BrFN3O3/c18-12-1-6-15(23)11(9-12)10-20-22-17(25)8-7-16(24)21-14-4-2-13(19)3-5-14/h1-6,9-10,23H,7-8H2,(H,21,24)(H,22,25)/b20-10+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 408.23 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 135821559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).