(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one

C26H21FN4O3 — CID 122194126

IUPAC(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O3/c27-20-5-1-18(2-6-20)17-24-26(32)34-25(28-24)19-3-7-21(8-4-19)29-30-22-9-11-23(12-10-22)31-13-15-33-16-14-31/h1-12,17H,13-16H2/b24-17+,30-29+
InChIKeyIBSKYITUUHSUIQ-PDAFPCLMSA-N
MW456.48 g/mol
LogP5.42
Rot. Bonds5

About (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one

(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one (PubChem CID 122194126) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
PubChem CID122194126
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O3/c27-20-5-1-18(2-6-20)17-24-26(32)34-25(28-24)19-3-7-21(8-4-19)29-30-22-9-11-23(12-10-22)31-13-15-33-16-14-31/h1-12,17H,13-16H2/b24-17+,30-29+
InChIKeyIBSKYITUUHSUIQ-PDAFPCLMSA-N
XLogP5.42
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one (CID 122194126) is (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one is O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1ccc(F)cc1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The InChIKey is IBSKYITUUHSUIQ-PDAFPCLMSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-20-5-1-18(2-6-20)17-24-26(32)34-25(28-24)19-3-7-21(8-4-19)29-30-22-9-11-23(12-10-22)31-13-15-33-16-14-31/h1-12,17H,13-16H2/b24-17+,30-29+.
What are the key properties of (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
(4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one has a molecular weight of 456.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)methylidene]-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 122194126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).