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

C26H22FNO5 — CID 75460195

IUPAC(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C26H22FNO5/c1-3-31-21-11-7-19(8-12-21)25-28-22(26(29)33-25)14-18-6-13-23(24(15-18)30-2)32-16-17-4-9-20(27)10-5-17/h4-15H,3,16H2,1-2H3/b22-14+
InChIKeyBZNXKKAZUSTNJR-HYARGMPZSA-N
MW447.46 g/mol
LogP5.16
Rot. Bonds8

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

(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 75460195) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID75460195
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C26H22FNO5/c1-3-31-21-11-7-19(8-12-21)25-28-22(26(29)33-25)14-18-6-13-23(24(15-18)30-2)32-16-17-4-9-20(27)10-5-17/h4-15H,3,16H2,1-2H3/b22-14+
InChIKeyBZNXKKAZUSTNJR-HYARGMPZSA-N
XLogP5.16
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3488822
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
(4Z)-2-(4-ethoxyphenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126015810
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 6517015
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671726
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 2491085
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 75460195) is (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is BZNXKKAZUSTNJR-HYARGMPZSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-3-31-21-11-7-19(8-12-21)25-28-22(26(29)33-25)14-18-6-13-23(24(15-18)30-2)32-16-17-4-9-20(27)10-5-17/h4-15H,3,16H2,1-2H3/b22-14+.
What are the key properties of (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 447.46 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 75460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).