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

C21H19NO5 — CID 26497307

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

(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 26497307) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 26497307
• Molecular Formula: C21H19NO5
• Molecular Weight: 365.39 g/mol
• Exact Mass: 365.13
• IUPAC Name: (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc2c1OCCO2
• InChI: InChI=1S/C21H19NO5/c1-12-4-5-15(8-13(12)2)20-22-16(21(23)27-20)9-14-10-17(24-3)19-18(11-14)25-6-7-26-19/h4-5,8-11H,6-7H2,1-3H3/b16-9-
• InChIKey: GENLHNRHRGRPJK-SXGWCWSVSA-N
• XLogP: 3.43
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.39
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one (CID 26497307) is (4Z)-2-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)cc2c1OCCO2.

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

The InChIKey is GENLHNRHRGRPJK-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12-4-5-15(8-13(12)2)20-22-16(21(23)27-20)9-14-10-17(24-3)19-18(11-14)25-6-7-26-19/h4-5,8-11H,6-7H2,1-3H3/b16-9-.

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

(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 365.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 26497307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).