(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

C26H18BrCl2NO5 — CID 19670399

IUPAC(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C26H18BrCl2NO5/c1-2-33-23-12-15(10-19(27)24(23)34-14-22(31)16-6-4-3-5-7-16)11-21-26(32)35-25(30-21)18-9-8-17(28)13-20(18)29/h3-13H,2,14H2,1H3/b21-11-
InChIKeyVTEQYKJTYZHGLG-NHDPSOOVSA-N
MW575.24 g/mol
LogP6.76
Rot. Bonds8

About (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19670399) has the molecular formula C26H18BrCl2NO5 and a molecular weight of 575.24 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID19670399
Molecular FormulaC26H18BrCl2NO5
Molecular Weight575.24 g/mol
Exact Mass572.97
IUPAC Name(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
SMILESCCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C26H18BrCl2NO5/c1-2-33-23-12-15(10-19(27)24(23)34-14-22(31)16-6-4-3-5-7-16)11-21-26(32)35-25(30-21)18-9-8-17(28)13-20(18)29/h3-13H,2,14H2,1H3/b21-11-
InChIKeyVTEQYKJTYZHGLG-NHDPSOOVSA-N
XLogP6.76
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.24
LogP ≤ 56.76
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-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216676
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 19670380
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
[2-chloro-4-[[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] acetate
CID 3103909
(4Z)-4-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670040
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
[2-bromo-6-ethoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668180
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670351
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] benzoate
CID 19669483
(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670168
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19670399) is (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1.
What is the InChIKey of (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is VTEQYKJTYZHGLG-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H18BrCl2NO5/c1-2-33-23-12-15(10-19(27)24(23)34-14-22(31)16-6-4-3-5-7-16)11-21-26(32)35-25(30-21)18-9-8-17(28)13-20(18)29/h3-13H,2,14H2,1H3/b21-11-.
What are the key properties of (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 575.24 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).