[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate

C23H12Cl2O6 — CID 6316010

About [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate

[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6316010) has the molecular formula C23H12Cl2O6 and a molecular weight of 455.25 g/mol. Its IUPAC name is [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 6316010
• Molecular Formula: C23H12Cl2O6
• Molecular Weight: 455.25 g/mol
• Exact Mass: 454.00
• IUPAC Name: [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H12Cl2O6/c24-14-3-1-12(17(25)9-14)7-21-22(26)16-5-4-15(10-19(16)31-21)30-23(27)13-2-6-18-20(8-13)29-11-28-18/h1-10H,11H2/b21-7-
• InChIKey: DTDNDJNBSZFIMY-YXSASFKJSA-N
• XLogP: 5.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.25
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate (CID 6316010) is [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is DTDNDJNBSZFIMY-YXSASFKJSA-N. The full InChI is InChI=1S/C23H12Cl2O6/c24-14-3-1-12(17(25)9-14)7-21-22(26)16-5-4-15(10-19(16)31-21)30-23(27)13-2-6-18-20(8-13)29-11-28-18/h1-10H,11H2/b21-7-.

What are the key properties of [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate?

[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 455.25 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6316010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).