ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

C26H22O5 — CID 40654821

About ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 40654821) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
• PubChem CID: 40654821
• Molecular Formula: C26H22O5
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.15
• IUPAC Name: ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O
• InChI: InChI=1S/C26H22O5/c1-3-29-26(28)17(2)30-21-13-14-22-23(16-21)31-24(25(22)27)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b24-15-/t17-/m0/s1
• InChIKey: RJDHRNMVNUKYNY-HZRSJKMUSA-N
• XLogP: 5.30
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	5.30
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-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?

The IUPAC name of ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 40654821) is ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O.

What is the InChIKey of ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?

The InChIKey is RJDHRNMVNUKYNY-HZRSJKMUSA-N. The full InChI is InChI=1S/C26H22O5/c1-3-29-26(28)17(2)30-21-13-14-22-23(16-21)31-24(25(22)27)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-17H,3H2,1-2H3/b24-15-/t17-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?

ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 414.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 40654821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).