N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C17H16FN3O4 — CID 135421766

IUPACN'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H16FN3O4/c18-12-2-4-13(5-3-12)20-16(24)7-8-17(25)21-19-10-11-1-6-14(22)9-15(11)23/h1-6,9-10,22-23H,7-8H2,(H,20,24)(H,21,25)/b19-10+
InChIKeyTYLPVOPNIMUMGR-VXLYETTFSA-N
MW345.33 g/mol
LogP2.11
Rot. Bonds6

About N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 135421766) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID135421766
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC NameN'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H16FN3O4/c18-12-2-4-13(5-3-12)20-16(24)7-8-17(25)21-19-10-11-1-6-14(22)9-15(11)23/h1-6,9-10,22-23H,7-8H2,(H,20,24)(H,21,25)/b19-10+
InChIKeyTYLPVOPNIMUMGR-VXLYETTFSA-N
XLogP2.11
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(4-{[2-(2,4-dihydroxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 135418715
1-(4-fluorophenyl)-N'-(2-hydroxybenzylidene)-5-oxo-3-pyrrolidinecarbohydrazide
CID 135536624
4-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135620064
4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135625972
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135504206
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide
CID 135517031
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135517103
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135821508
N-(4-fluorophenyl)-4-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxobutanamide
CID 135439722
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135517011

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 135421766) is N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is TYLPVOPNIMUMGR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16FN3O4/c18-12-2-4-13(5-3-12)20-16(24)7-8-17(25)21-19-10-11-1-6-14(22)9-15(11)23/h1-6,9-10,22-23H,7-8H2,(H,20,24)(H,21,25)/b19-10+.
What are the key properties of N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 345.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 135421766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).