sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate

C23H23FN3NaO3 — CID 172939001

IUPACsodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
SMILESO=C([O-])CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1.[Na+]
InChIInChI=1S/C23H24FN3O3.Na/c24-20-11-9-18(10-12-20)16-21(27-14-13-25-17-27)23(19-6-2-1-3-7-19)26-30-15-5-4-8-22(28)29;/h1-3,6-7,9-14,17,21H,4-5,8,15-16H2,(H,28,29);/q;+1/p-1/b26-23+;
InChIKeyUWFQESSMLYPMCI-VQSOISJUSA-M
MW431.44 g/mol
LogP0.15
Rot. Bonds11

About sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate

sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate (PubChem CID 172939001) has the molecular formula C23H23FN3NaO3 and a molecular weight of 431.44 g/mol. Its IUPAC name is sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate.

Molecular Properties

Compound Namesodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
PubChem CID172939001
Molecular FormulaC23H23FN3NaO3
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namesodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
SMILESO=C([O-])CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1.[Na+]
InChIInChI=1S/C23H24FN3O3.Na/c24-20-11-9-18(10-12-20)16-21(27-14-13-25-17-27)23(19-6-2-1-3-7-19)26-30-15-5-4-8-22(28)29;/h1-3,6-7,9-14,17,21H,4-5,8,15-16H2,(H,28,29);/q;+1/p-1/b26-23+;
InChIKeyUWFQESSMLYPMCI-VQSOISJUSA-M
XLogP0.15
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate?
The IUPAC name of sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate (CID 172939001) is sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate.
What is the SMILES notation for sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate?
The canonical SMILES for sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate is O=C([O-])CCCCO/N=C(\c1ccccc1)C(Cc1ccc(F)cc1)n1ccnc1.[Na+].
What is the InChIKey of sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate?
The InChIKey is UWFQESSMLYPMCI-VQSOISJUSA-M. The full InChI is InChI=1S/C23H24FN3O3.Na/c24-20-11-9-18(10-12-20)16-21(27-14-13-25-17-27)23(19-6-2-1-3-7-19)26-30-15-5-4-8-22(28)29;/h1-3,6-7,9-14,17,21H,4-5,8,15-16H2,(H,28,29);/q;+1/p-1/b26-23+;.
What are the key properties of sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate?
sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate has a molecular weight of 431.44 g/mol, XLogP of 0.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate is sourced from PubChem (CID 172939001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).