(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

C23H15ClFNO3 — CID 124642023

IUPAC(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15ClFNO3/c24-18-9-7-15(8-10-18)14-28-20-6-1-3-16(11-20)12-21-23(27)29-22(26-21)17-4-2-5-19(25)13-17/h1-13H,14H2/b21-12+
InChIKeyMPDYRGVGIUFXJV-CIAFOILYSA-N
MW407.83 g/mol
LogP5.40
Rot. Bonds5

About (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one

(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 124642023) has the molecular formula C23H15ClFNO3 and a molecular weight of 407.83 g/mol. Its IUPAC name is (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
PubChem CID124642023
Molecular FormulaC23H15ClFNO3
Molecular Weight407.83 g/mol
Exact Mass407.07
IUPAC Name(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H15ClFNO3/c24-18-9-7-15(8-10-18)14-28-20-6-1-3-16(11-20)12-21-23(27)29-22(26-21)17-4-2-5-19(25)13-17/h1-13H,14H2/b21-12+
InChIKeyMPDYRGVGIUFXJV-CIAFOILYSA-N
XLogP5.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17379357
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
(4Z)-4-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669962
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670133
(4Z)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664522
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 124642929

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one (CID 124642023) is (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is O=C1OC(c2cccc(F)c2)=N/C1=C/c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is MPDYRGVGIUFXJV-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15ClFNO3/c24-18-9-7-15(8-10-18)14-28-20-6-1-3-16(11-20)12-21-23(27)29-22(26-21)17-4-2-5-19(25)13-17/h1-13H,14H2/b21-12+.
What are the key properties of (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one?
(4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 407.83 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 124642023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).