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

C32H24O5 — CID 6125712

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

[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6125712) has the molecular formula C32H24O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6125712
• Molecular Formula: C32H24O5
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.16
• IUPAC Name: [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3cccc(/C=C/C(=O)c4ccc(C)cc4)c3)c2c1
• InChI: InChI=1S/C32H24O5/c1-21-11-14-23(15-12-21)28(33)17-13-22-7-6-10-26(19-22)36-32(34)30-27-20-25(35-2)16-18-29(27)37-31(30)24-8-4-3-5-9-24/h3-20H,1-2H3/b17-13+
• InChIKey: ZBUYTHCSBUTDEB-GHRIWEEISA-N
• XLogP: 7.53
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	7.53
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 [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6125712) is [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3cccc(/C=C/C(=O)c4ccc(C)cc4)c3)c2c1.

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

The InChIKey is ZBUYTHCSBUTDEB-GHRIWEEISA-N. The full InChI is InChI=1S/C32H24O5/c1-21-11-14-23(15-12-21)28(33)17-13-22-7-6-10-26(19-22)36-32(34)30-27-20-25(35-2)16-18-29(27)37-31(30)24-8-4-3-5-9-24/h3-20H,1-2H3/b17-13+.

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

[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6125712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).