[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C28H23ClO6 — CID 6125715

About [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6125715) has the molecular formula C28H23ClO6 and a molecular weight of 490.94 g/mol. Its IUPAC name is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 6125715
• Molecular Formula: C28H23ClO6
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.12
• IUPAC Name: [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(C)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3OC)c2c1
• InChI: InChI=1S/C28H23ClO6/c1-4-33-21-11-14-24-22(16-21)27(17(2)34-24)28(31)35-25-13-6-18(15-26(25)32-3)5-12-23(30)19-7-9-20(29)10-8-19/h5-16H,4H2,1-3H3/b12-5+
• InChIKey: BAZGEVNBGNICNN-LFYBBSHMSA-N
• XLogP: 6.92
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	6.92
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 [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 6125715) is [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3OC)c2c1.

What is the InChIKey of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is BAZGEVNBGNICNN-LFYBBSHMSA-N. The full InChI is InChI=1S/C28H23ClO6/c1-4-33-21-11-14-24-22(16-21)27(17(2)34-24)28(31)35-25-13-6-18(15-26(25)32-3)5-12-23(30)19-7-9-20(29)10-8-19/h5-16H,4H2,1-3H3/b12-5+.

What are the key properties of [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6125715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).