4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

C17H17FN2O4 — CID 137304478

IUPAC4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17FN2O4/c18-13-7-4-11(5-8-13)2-1-3-15(22)20-19-10-12-6-9-14(21)17(24)16(12)23/h4-10,21,23-24H,1-3H2,(H,20,22)/b19-10+
InChIKeyRVYAEMGOIASURS-VXLYETTFSA-N
MW332.33 g/mol
LogP2.42
Rot. Bonds6

About 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (PubChem CID 137304478) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
PubChem CID137304478
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17FN2O4/c18-13-7-4-11(5-8-13)2-1-3-15(22)20-19-10-12-6-9-14(21)17(24)16(12)23/h4-10,21,23-24H,1-3H2,(H,20,22)/b19-10+
InChIKeyRVYAEMGOIASURS-VXLYETTFSA-N
XLogP2.42
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.42
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Pandacostat
CID 135928012
4-(4-hydroxyphenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134133579
3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134135354
5-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145201
5-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145978
4-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134150601
2-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]acetohydrazide
CID 134151073
3-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134156603
4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134156981
(E)-N'-(2,3,4-Trihydroxybenzylidene)benzohydrazide
CID 135433444
2-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]benzamide
CID 135883086
4-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137211259

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (CID 137304478) is 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is O=C(CCCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The InChIKey is RVYAEMGOIASURS-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-13-7-4-11(5-8-13)2-1-3-15(22)20-19-10-12-6-9-14(21)17(24)16(12)23/h4-10,21,23-24H,1-3H2,(H,20,22)/b19-10+.
What are the key properties of 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide has a molecular weight of 332.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 137304478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).