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

C25H19ClFNO4 — CID 3829545

IUPAC4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c1-2-30-23-14-17(9-12-22(23)31-15-16-7-10-18(26)11-8-16)13-21-25(29)32-24(28-21)19-5-3-4-6-20(19)27/h3-14H,2,15H2,1H3
InChIKeySITCZBCOIWUAJT-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.80
Rot. Bonds7

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

4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 3829545) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
PubChem CID3829545
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClFNO4/c1-2-30-23-14-17(9-12-22(23)31-15-16-7-10-18(26)11-8-16)13-21-25(29)32-24(28-21)19-5-3-4-6-20(19)27/h3-14H,2,15H2,1H3
InChIKeySITCZBCOIWUAJT-UHFFFAOYSA-N
XLogP5.80
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668884
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672749
(4Z)-2-(2-fluorophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19668954
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2931106
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668963
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670161
2-(2-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875008

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 3829545) is 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccccc3F)OC2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is SITCZBCOIWUAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-2-30-23-14-17(9-12-22(23)31-15-16-7-10-18(26)11-8-16)13-21-25(29)32-24(28-21)19-5-3-4-6-20(19)27/h3-14H,2,15H2,1H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 451.88 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3829545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).