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

C12H10BrNO4 — CID 135637395

IUPAC(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O
InChIInChI=1S/C12H10BrNO4/c1-6-8(12(16)18-14-6)3-7-4-9(13)11(15)10(5-7)17-2/h3-5,15H,1-2H3/b8-3+
InChIKeyYJSWZTVNYOURFQ-FPYGCLRLSA-N
MW312.12 g/mol
LogP2.48
Rot. Bonds2

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

(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 135637395) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID135637395
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O
InChIInChI=1S/C12H10BrNO4/c1-6-8(12(16)18-14-6)3-7-4-9(13)11(15)10(5-7)17-2/h3-5,15H,1-2H3/b8-3+
InChIKeyYJSWZTVNYOURFQ-FPYGCLRLSA-N
XLogP2.48
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
CID 19579538

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 135637395) is (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O.
What is the InChIKey of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is YJSWZTVNYOURFQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6-8(12(16)18-14-6)3-7-4-9(13)11(15)10(5-7)17-2/h3-5,15H,1-2H3/b8-3+.
What are the key properties of (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 312.12 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 135637395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).