ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

C25H18Cl2O5 — CID 163003655

About ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (PubChem CID 163003655) has the molecular formula C25H18Cl2O5 and a molecular weight of 469.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
• PubChem CID: 163003655
• Molecular Formula: C25H18Cl2O5
• Molecular Weight: 469.32 g/mol
• Exact Mass: 468.05
• IUPAC Name: ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
• SMILES: CCOC(=O)[C@@H](Oc1ccc2c(c1)OC(=Cc1c(Cl)cccc1Cl)C2=O)c1ccccc1
• InChI: InChI=1S/C25H18Cl2O5/c1-2-30-25(29)24(15-7-4-3-5-8-15)31-16-11-12-17-21(13-16)32-22(23(17)28)14-18-19(26)9-6-10-20(18)27/h3-14,24H,2H2,1H3/t24-/m0/s1
• InChIKey: WKKYSLTXJZSPGR-DEOSSOPVSA-N
• XLogP: 6.29
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.32
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The IUPAC name of ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (CID 163003655) is ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.

What is the SMILES notation for ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The canonical SMILES for ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is CCOC(=O)[C@@H](Oc1ccc2c(c1)OC(=Cc1c(Cl)cccc1Cl)C2=O)c1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The InChIKey is WKKYSLTXJZSPGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H18Cl2O5/c1-2-30-25(29)24(15-7-4-3-5-8-15)31-16-11-12-17-21(13-16)32-22(23(17)28)14-18-19(26)9-6-10-20(18)27/h3-14,24H,2H2,1H3/t24-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate has a molecular weight of 469.32 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 163003655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).