(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one

C20H15NO7 — CID 17493413

About (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 17493413) has the molecular formula C20H15NO7 and a molecular weight of 381.34 g/mol. Its IUPAC name is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 17493413
• Molecular Formula: C20H15NO7
• Molecular Weight: 381.34 g/mol
• Exact Mass: 381.08
• IUPAC Name: (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc2c1OCCO2
• InChI: InChI=1S/C20H15NO7/c1-23-16-7-11(8-17-18(16)25-5-4-24-17)6-13-20(22)28-19(21-13)12-2-3-14-15(9-12)27-10-26-14/h2-3,6-9H,4-5,10H2,1H3/b13-6-
• InChIKey: HPDOZVUBGNCMCL-MLPAPPSSSA-N
• XLogP: 2.54
• TPSA: 84.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.34
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (CID 17493413) is (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)cc2c1OCCO2.

What is the InChIKey of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The InChIKey is HPDOZVUBGNCMCL-MLPAPPSSSA-N. The full InChI is InChI=1S/C20H15NO7/c1-23-16-7-11(8-17-18(16)25-5-4-24-17)6-13-20(22)28-19(21-13)12-2-3-14-15(9-12)27-10-26-14/h2-3,6-9H,4-5,10H2,1H3/b13-6-.

What are the key properties of (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 381.34 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 17493413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).