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

C26H22N4O3 — CID 122194125

IUPAC(4E)-4-benzylidene-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/c1ccccc1
InChIInChI=1S/C26H22N4O3/c31-26-24(18-19-4-2-1-3-5-19)27-25(33-26)20-6-8-21(9-7-20)28-29-22-10-12-23(13-11-22)30-14-16-32-17-15-30/h1-13,18H,14-17H2/b24-18+,29-28+
InChIKeyWFKQLHOIGOMWSN-TWPIZVIVSA-N
MW438.49 g/mol
LogP5.28
Rot. Bonds5

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

(4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one (PubChem CID 122194125) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one
PubChem CID122194125
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name(4E)-4-benzylidene-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/c1ccccc1
InChIInChI=1S/C26H22N4O3/c31-26-24(18-19-4-2-1-3-5-19)27-25(33-26)20-6-8-21(9-7-20)28-29-22-10-12-23(13-11-22)30-14-16-32-17-15-30/h1-13,18H,14-17H2/b24-18+,29-28+
InChIKeyWFKQLHOIGOMWSN-TWPIZVIVSA-N
XLogP5.28
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.28
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-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one (CID 122194125) is (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-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/c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
The InChIKey is WFKQLHOIGOMWSN-TWPIZVIVSA-N. The full InChI is InChI=1S/C26H22N4O3/c31-26-24(18-19-4-2-1-3-5-19)27-25(33-26)20-6-8-21(9-7-20)28-29-22-10-12-23(13-11-22)30-14-16-32-17-15-30/h1-13,18H,14-17H2/b24-18+,29-28+.
What are the key properties of (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one?
(4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one has a molecular weight of 438.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-2-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 122194125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).