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

C33H26O6 — CID 6126069

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

[2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6126069) has the molecular formula C33H26O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6126069
• Molecular Formula: C33H26O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.17
• IUPAC Name: [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccccc3/C=C/C(=O)c3ccc(OC)cc3)c2c1
• InChI: InChI=1S/C33H26O6/c1-3-37-26-18-20-30-27(21-26)31(32(38-30)24-10-5-4-6-11-24)33(35)39-29-12-8-7-9-23(29)15-19-28(34)22-13-16-25(36-2)17-14-22/h4-21H,3H2,1-2H3/b19-15+
• InChIKey: NVRODWBEXQXIET-XDJHFCHBSA-N
• XLogP: 7.62
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	7.62
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 [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6126069) is [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccccc3/C=C/C(=O)c3ccc(OC)cc3)c2c1.

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

The InChIKey is NVRODWBEXQXIET-XDJHFCHBSA-N. The full InChI is InChI=1S/C33H26O6/c1-3-37-26-18-20-30-27(21-26)31(32(38-30)24-10-5-4-6-11-24)33(35)39-29-12-8-7-9-23(29)15-19-28(34)22-13-16-25(36-2)17-14-22/h4-21H,3H2,1-2H3/b19-15+.

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

[2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).