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

C26H22ClNO5 — CID 2931106

IUPAC4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(C=C2N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClNO5/c1-3-31-24-14-18(9-12-23(24)32-16-17-7-10-20(27)11-8-17)13-22-26(29)33-25(28-22)19-5-4-6-21(15-19)30-2/h4-15H,3,16H2,1-2H3
InChIKeyPZCFBXFLKWPHAT-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.67
Rot. Bonds8

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

4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2931106) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID2931106
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(C=C2N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClNO5/c1-3-31-24-14-18(9-12-23(24)32-16-17-7-10-20(27)11-8-17)13-22-26(29)33-25(28-22)19-5-4-6-21(15-19)30-2/h4-15H,3,16H2,1-2H3
InChIKeyPZCFBXFLKWPHAT-UHFFFAOYSA-N
XLogP5.67
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.67
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

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672749
[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 2299585
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3488822
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17379357
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662395
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3829545
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3574561
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414617

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one (CID 2931106) is 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is PZCFBXFLKWPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-3-31-24-14-18(9-12-23(24)32-16-17-7-10-20(27)11-8-17)13-22-26(29)33-25(28-22)19-5-4-6-21(15-19)30-2/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one?
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 463.92 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2931106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).