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

C20H18BrNO4 — CID 19663866

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

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 19663866) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 19663866
• Molecular Formula: C20H18BrNO4
• Molecular Weight: 416.27 g/mol
• Exact Mass: 415.04
• IUPAC Name: (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OC(C)C
• InChI: InChI=1S/C20H18BrNO4/c1-12(2)25-18-15(21)9-13(11-17(18)24-3)10-16-20(23)26-19(22-16)14-7-5-4-6-8-14/h4-12H,1-3H3/b16-10-
• InChIKey: YJPBRUZKWKTZAT-YBEGLDIGSA-N
• XLogP: 4.59
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.27
LogP ≤ 5	4.59
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-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 19663866) is (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OC(C)C.

What is the InChIKey of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is YJPBRUZKWKTZAT-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-12(2)25-18-15(21)9-13(11-17(18)24-3)10-16-20(23)26-19(22-16)14-7-5-4-6-8-14/h4-12H,1-3H3/b16-10-.

What are the key properties of (4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 416.27 g/mol, XLogP of 4.59, 5 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-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).