(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

C18H10BrNO6 — CID 2254285

About (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2254285) has the molecular formula C18H10BrNO6 and a molecular weight of 416.18 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 2254285
• Molecular Formula: C18H10BrNO6
• Molecular Weight: 416.18 g/mol
• Exact Mass: 414.97
• IUPAC Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C18H10BrNO6/c19-11-6-16-15(24-8-25-16)5-10(11)3-12-18(21)26-17(20-12)9-1-2-13-14(4-9)23-7-22-13/h1-6H,7-8H2/b12-3-
• InChIKey: JENFFMMDEGWRBU-BASWHVEKSA-N
• XLogP: 3.25
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.18
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (CID 2254285) is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1cc2c(cc1Br)OCO2.

What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The InChIKey is JENFFMMDEGWRBU-BASWHVEKSA-N. The full InChI is InChI=1S/C18H10BrNO6/c19-11-6-16-15(24-8-25-16)5-10(11)3-12-18(21)26-17(20-12)9-1-2-13-14(4-9)23-7-22-13/h1-6H,7-8H2/b12-3-.

What are the key properties of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 416.18 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2254285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).