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

C32H24O6 — CID 6125939

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

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6125939) has the molecular formula C32H24O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 6125939
• Molecular Formula: C32H24O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.16
• IUPAC Name: [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccccc4)cc3OC)c2c1
• InChI: InChI=1S/C32H24O6/c1-35-24-15-18-27-25(20-24)30(31(37-27)23-11-7-4-8-12-23)32(34)38-28-17-14-21(19-29(28)36-2)13-16-26(33)22-9-5-3-6-10-22/h3-20H,1-2H3/b16-13+
• InChIKey: GJNXNGDIWRLISJ-DTQAZKPQSA-N
• XLogP: 7.23
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	7.23
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-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6125939) is [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccccc4)cc3OC)c2c1.

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

The InChIKey is GJNXNGDIWRLISJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H24O6/c1-35-24-15-18-27-25(20-24)30(31(37-27)23-11-7-4-8-12-23)32(34)38-28-17-14-21(19-29(28)36-2)13-16-26(33)22-9-5-3-6-10-22/h3-20H,1-2H3/b16-13+.

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

[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6125939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).