(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C28H17Br2NO4 — CID 19674900

About (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674900) has the molecular formula C28H17Br2NO4 and a molecular weight of 591.26 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• PubChem CID: 19674900
• Molecular Formula: C28H17Br2NO4
• Molecular Weight: 591.26 g/mol
• Exact Mass: 588.95
• IUPAC Name: (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(Br)c(OCC(=O)c2ccccc2)c(Br)c1
• InChI: InChI=1S/C28H17Br2NO4/c29-22-12-17(13-23(30)26(22)34-16-25(32)19-7-2-1-3-8-19)14-24-28(33)35-27(31-24)21-11-10-18-6-4-5-9-20(18)15-21/h1-15H,16H2/b24-14-
• InChIKey: CRWRNYQAOWDRKQ-OYKKKHCWSA-N
• XLogP: 6.97
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.26
LogP ≤ 5	6.97
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-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674900) is (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(Br)c(OCC(=O)c2ccccc2)c(Br)c1.

What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The InChIKey is CRWRNYQAOWDRKQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H17Br2NO4/c29-22-12-17(13-23(30)26(22)34-16-25(32)19-7-2-1-3-8-19)14-24-28(33)35-27(31-24)21-11-10-18-6-4-5-9-20(18)15-21/h1-15H,16H2/b24-14-.

What are the key properties of (4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 591.26 g/mol, XLogP of 6.97, 6 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-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).