[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

C33H26O5 — CID 6125879

About [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6125879) has the molecular formula C33H26O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6125879
• Molecular Formula: C33H26O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(C(=O)/C=C/c4ccc(C)cc4)cc3)c2c1
• InChI: InChI=1S/C33H26O5/c1-3-36-27-18-20-30-28(21-27)31(32(38-30)25-7-5-4-6-8-25)33(35)37-26-16-14-24(15-17-26)29(34)19-13-23-11-9-22(2)10-12-23/h4-21H,3H2,1-2H3/b19-13+
• InChIKey: JMYXWWNSPKTOMK-CPNJWEJPSA-N
• XLogP: 7.92
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6125879) is [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(C(=O)/C=C/c4ccc(C)cc4)cc3)c2c1.

What is the InChIKey of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is JMYXWWNSPKTOMK-CPNJWEJPSA-N. The full InChI is InChI=1S/C33H26O5/c1-3-36-27-18-20-30-28(21-27)31(32(38-30)25-7-5-4-6-8-25)33(35)37-26-16-14-24(15-17-26)29(34)19-13-23-11-9-22(2)10-12-23/h4-21H,3H2,1-2H3/b19-13+.

What are the key properties of [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6125879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).