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

C21H19NO6 — CID 26497278

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

(4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 26497278) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 26497278
• Molecular Formula: C21H19NO6
• Molecular Weight: 381.38 g/mol
• Exact Mass: 381.12
• IUPAC Name: (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C\c3cc(OC)c4c(c3)OCCO4)C(=O)O2)cc1
• InChI: InChI=1S/C21H19NO6/c1-3-25-15-6-4-14(5-7-15)20-22-16(21(23)28-20)10-13-11-17(24-2)19-18(12-13)26-8-9-27-19/h4-7,10-12H,3,8-9H2,1-2H3/b16-10-
• InChIKey: BKNDMPYBNOOQKU-YBEGLDIGSA-N
• XLogP: 3.21
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.38
LogP ≤ 5	3.21
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-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (CID 26497278) is (4Z)-2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3cc(OC)c4c(c3)OCCO4)C(=O)O2)cc1.

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

The InChIKey is BKNDMPYBNOOQKU-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-25-15-6-4-14(5-7-15)20-22-16(21(23)28-20)10-13-11-17(24-2)19-18(12-13)26-8-9-27-19/h4-7,10-12H,3,8-9H2,1-2H3/b16-10-.

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

(4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 381.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-ethoxyphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 26497278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).