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

C25H17BrClNO5 — CID 21216676

IUPAC(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17BrClNO5/c1-31-22-13-15(11-18(26)23(22)32-14-21(29)16-7-3-2-4-8-16)12-20-25(30)33-24(28-20)17-9-5-6-10-19(17)27/h2-13H,14H2,1H3/b20-12-
InChIKeyKKSDFBWHYJECDI-NDENLUEZSA-N
MW526.77 g/mol
LogP5.72
Rot. Bonds7

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

(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 21216676) has the molecular formula C25H17BrClNO5 and a molecular weight of 526.77 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
PubChem CID21216676
Molecular FormulaC25H17BrClNO5
Molecular Weight526.77 g/mol
Exact Mass525.00
IUPAC Name(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17BrClNO5/c1-31-22-13-15(11-18(26)23(22)32-14-21(29)16-7-3-2-4-8-16)12-20-25(30)33-24(28-20)17-9-5-6-10-19(17)27/h2-13H,14H2,1H3/b20-12-
InChIKeyKKSDFBWHYJECDI-NDENLUEZSA-N
XLogP5.72
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.72
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-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216687
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
(4Z)-2-(2-bromophenyl)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669436
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672980
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (CID 21216676) is (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(=O)c1ccccc1.
What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is KKSDFBWHYJECDI-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17BrClNO5/c1-31-22-13-15(11-18(26)23(22)32-14-21(29)16-7-3-2-4-8-16)12-20-25(30)33-24(28-20)17-9-5-6-10-19(17)27/h2-13H,14H2,1H3/b20-12-.
What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 526.77 g/mol, XLogP of 5.72, 7 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-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 21216676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).