(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one

C21H14Cl2O4 — CID 2000116

About (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one

(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one (PubChem CID 2000116) has the molecular formula C21H14Cl2O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
• PubChem CID: 2000116
• Molecular Formula: C21H14Cl2O4
• Molecular Weight: 401.25 g/mol
• Exact Mass: 400.03
• IUPAC Name: (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
• SMILES: Cc1ccc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)o1
• InChI: InChI=1S/C21H14Cl2O4/c1-12-5-6-14(26-12)10-20-21(24)15-8-7-13(9-19(15)27-20)25-11-16-17(22)3-2-4-18(16)23/h2-10H,11H2,1H3/b20-10+
• InChIKey: TVCAIRLYOSFDMG-KEBDBYFISA-N
• XLogP: 6.09
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.25
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one?

The IUPAC name of (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one (CID 2000116) is (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one.

What is the SMILES notation for (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one?

The canonical SMILES for (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one is Cc1ccc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)o1.

What is the InChIKey of (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one?

The InChIKey is TVCAIRLYOSFDMG-KEBDBYFISA-N. The full InChI is InChI=1S/C21H14Cl2O4/c1-12-5-6-14(26-12)10-20-21(24)15-8-7-13(9-19(15)27-20)25-11-16-17(22)3-2-4-18(16)23/h2-10H,11H2,1H3/b20-10+.

What are the key properties of (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one?

(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 401.25 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2000116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).