ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

C28H24O6 — CID 2026437

About ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (PubChem CID 2026437) has the molecular formula C28H24O6 and a molecular weight of 456.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
• PubChem CID: 2026437
• Molecular Formula: C28H24O6
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.16
• IUPAC Name: ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
• SMILES: CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1
• InChI: InChI=1S/C28H24O6/c1-3-32-28(30)27(20-11-5-4-6-12-20)33-21-16-17-22-25(18-21)34-24(26(22)29)15-9-13-19-10-7-8-14-23(19)31-2/h4-18,27H,3H2,1-2H3/b13-9+,24-15-/t27-/m0/s1
• InChIKey: LEAQOAKAPAXKBC-DCNFDYEASA-N
• XLogP: 5.55
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The IUPAC name of ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (CID 2026437) is ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.

What is the SMILES notation for ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The canonical SMILES for ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

The InChIKey is LEAQOAKAPAXKBC-DCNFDYEASA-N. The full InChI is InChI=1S/C28H24O6/c1-3-32-28(30)27(20-11-5-4-6-12-20)33-21-16-17-22-25(18-21)34-24(26(22)29)15-9-13-19-10-7-8-14-23(19)31-2/h4-18,27H,3H2,1-2H3/b13-9+,24-15-/t27-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?

ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate has a molecular weight of 456.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 2026437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).