N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C17H14ClFN4O5 — CID 137309901

IUPACN'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14ClFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25)/b20-9+
InChIKeyIIOOJEADUBIYGB-AWQFTUOYSA-N
MW408.77 g/mol
LogP2.96
Rot. Bonds7

About N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 137309901) has the molecular formula C17H14ClFN4O5 and a molecular weight of 408.77 g/mol. Its IUPAC name is N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID137309901
Molecular FormulaC17H14ClFN4O5
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC NameN'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14ClFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25)/b20-9+
InChIKeyIIOOJEADUBIYGB-AWQFTUOYSA-N
XLogP2.96
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 137309901) is N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is IIOOJEADUBIYGB-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O5/c18-11-7-10(17(26)14(8-11)23(27)28)9-20-22-16(25)6-5-15(24)21-13-3-1-12(19)2-4-13/h1-4,7-9,26H,5-6H2,(H,21,24)(H,22,25)/b20-9+.
What are the key properties of N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 408.77 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 137309901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).