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

C27H18Cl2O6 — CID 6198966

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

[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6198966) has the molecular formula C27H18Cl2O6 and a molecular weight of 509.34 g/mol. Its IUPAC name is [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 6198966
• Molecular Formula: C27H18Cl2O6
• Molecular Weight: 509.34 g/mol
• Exact Mass: 508.05
• IUPAC Name: [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Cl)c(Cl)c3)C4=O)c2c1
• InChI: InChI=1S/C27H18Cl2O6/c1-3-32-16-6-9-22-19(12-16)25(14(2)33-22)27(31)34-17-5-7-18-23(13-17)35-24(26(18)30)11-15-4-8-20(28)21(29)10-15/h4-13H,3H2,1-2H3/b24-11-
• InChIKey: OMWWSJFMWMIXGW-MYKKPKGFSA-N
• XLogP: 7.28
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	7.28
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-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 6198966) is [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Cl)c(Cl)c3)C4=O)c2c1.

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

The InChIKey is OMWWSJFMWMIXGW-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H18Cl2O6/c1-3-32-16-6-9-22-19(12-16)25(14(2)33-22)27(31)34-17-5-7-18-23(13-17)35-24(26(18)30)11-15-4-8-20(28)21(29)10-15/h4-13H,3H2,1-2H3/b24-11-.

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

[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 509.34 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6198966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).