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

C13H12BrNO3 — CID 121238110

IUPAC(4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7H,3H2,1-2H3/b10-6+
InChIKeyQPFBSBAKWFUQIV-UXBLZVDNSA-N
MW310.15 g/mol
LogP3.16
Rot. Bonds3

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

(4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 121238110) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID121238110
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name(4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7H,3H2,1-2H3/b10-6+
InChIKeyQPFBSBAKWFUQIV-UXBLZVDNSA-N
XLogP3.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 121238110) is (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br.
What is the InChIKey of (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is QPFBSBAKWFUQIV-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7H,3H2,1-2H3/b10-6+.
What are the key properties of (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 310.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 121238110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).