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

C21H19BrClNO4 — CID 21216687

IUPAC(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(C)C
InChIInChI=1S/C21H19BrClNO4/c1-12(2)11-27-19-15(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-16(14)23/h4-10,12H,11H2,1-3H3/b17-9-
InChIKeyFWGBBOYUUROQEF-MFOYZWKCSA-N
MW464.74 g/mol
LogP5.49
Rot. Bonds6

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

(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (PubChem CID 21216687) has the molecular formula C21H19BrClNO4 and a molecular weight of 464.74 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
PubChem CID21216687
Molecular FormulaC21H19BrClNO4
Molecular Weight464.74 g/mol
Exact Mass463.02
IUPAC Name(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(C)C
InChIInChI=1S/C21H19BrClNO4/c1-12(2)11-27-19-15(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-16(14)23/h4-10,12H,11H2,1-3H3/b17-9-
InChIKeyFWGBBOYUUROQEF-MFOYZWKCSA-N
XLogP5.49
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 55.49
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-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216676
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
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
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669931
(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664124
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19617425
(4Z)-4-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673689
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19663103

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one (CID 21216687) is (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
The InChIKey is FWGBBOYUUROQEF-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H19BrClNO4/c1-12(2)11-27-19-15(22)8-13(10-18(19)26-3)9-17-21(25)28-20(24-17)14-6-4-5-7-16(14)23/h4-10,12H,11H2,1-3H3/b17-9-.
What are the key properties of (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one has a molecular weight of 464.74 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 21216687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).