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

C26H22FNO5 — CID 2182196

IUPAC(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C26H22FNO5/c1-30-22-4-2-5-23(17-22)32-15-3-14-31-21-12-6-18(7-13-21)16-24-26(29)33-25(28-24)19-8-10-20(27)11-9-19/h2,4-13,16-17H,3,14-15H2,1H3/b24-16+
InChIKeyHLJMISKRRBMJLL-LFVJCYFKSA-N
MW447.46 g/mol
LogP5.03
Rot. Bonds9

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

(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 2182196) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID2182196
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)cc2)c1
InChIInChI=1S/C26H22FNO5/c1-30-22-4-2-5-23(17-22)32-15-3-14-31-21-12-6-18(7-13-21)16-24-26(29)33-25(28-24)19-8-10-20(27)11-9-19/h2,4-13,16-17H,3,14-15H2,1H3/b24-16+
InChIKeyHLJMISKRRBMJLL-LFVJCYFKSA-N
XLogP5.03
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2934023
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3652985
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126012478

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 2182196) is (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccc(F)cc4)OC3=O)cc2)c1.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is HLJMISKRRBMJLL-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-30-22-4-2-5-23(17-22)32-15-3-14-31-21-12-6-18(7-13-21)16-24-26(29)33-25(28-24)19-8-10-20(27)11-9-19/h2,4-13,16-17H,3,14-15H2,1H3/b24-16+.
What are the key properties of (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 447.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2182196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).