(4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C19H15Br2NO4 — CID 11670209

About (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 11670209) has the molecular formula C19H15Br2NO4 and a molecular weight of 481.14 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
• PubChem CID: 11670209
• Molecular Formula: C19H15Br2NO4
• Molecular Weight: 481.14 g/mol
• Exact Mass: 478.94
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
• SMILES: COc1c(Br)cc(/C=C2\N=C(C)OC2=O)c(OCc2ccccc2)c1Br
• InChI: InChI=1S/C19H15Br2NO4/c1-11-22-15(19(23)26-11)9-13-8-14(20)18(24-2)16(21)17(13)25-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b15-9-
• InChIKey: LTFZRRXAPSVWKZ-DHDCSXOGSA-N
• XLogP: 5.12
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.14
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 11670209) is (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is COc1c(Br)cc(/C=C2\N=C(C)OC2=O)c(OCc2ccccc2)c1Br.

What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?

The InChIKey is LTFZRRXAPSVWKZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15Br2NO4/c1-11-22-15(19(23)26-11)9-13-8-14(20)18(24-2)16(21)17(13)25-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b15-9-.

What are the key properties of (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?

(4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 481.14 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 11670209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).