(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C13H12BrNO4 — CID 94848992

IUPAC(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC
InChIInChI=1S/C13H12BrNO4/c1-7-15-10(13(16)19-7)5-8-4-9(14)12(18-3)11(6-8)17-2/h4-6H,1-3H3/b10-5+
InChIKeyGCLUDUPNGZIDTP-BJMVGYQFSA-N
MW326.15 g/mol
LogP2.78
Rot. Bonds3

About (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 94848992) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID94848992
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC
InChIInChI=1S/C13H12BrNO4/c1-7-15-10(13(16)19-7)5-8-4-9(14)12(18-3)11(6-8)17-2/h4-6H,1-3H3/b10-5+
InChIKeyGCLUDUPNGZIDTP-BJMVGYQFSA-N
XLogP2.78
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.78
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

[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 4187423
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 1220331
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-methyl-1,3-oxazol-5-one
CID 1017144
(4Z)-4-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662099
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4E)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 94848992) is (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC.
What is the InChIKey of (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is GCLUDUPNGZIDTP-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-7-15-10(13(16)19-7)5-8-4-9(14)12(18-3)11(6-8)17-2/h4-6H,1-3H3/b10-5+.
What are the key properties of (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 326.15 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 94848992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).