[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C38H28O5 — CID 6126384

About [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 6126384) has the molecular formula C38H28O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 6126384
• Molecular Formula: C38H28O5
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.19
• IUPAC Name: [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H28O5/c1-26-37(34-24-32(20-22-36(34)42-26)41-25-28-9-4-2-5-10-28)38(40)43-33-14-8-11-27(23-33)15-21-35(39)31-18-16-30(17-19-31)29-12-6-3-7-13-29/h2-24H,25H2,1H3/b21-15+
• InChIKey: DSMYYSYXWDMJNR-RCCKNPSSSA-N
• XLogP: 9.10
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	9.10
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-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 6126384) is [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

What is the SMILES notation for [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The canonical SMILES for [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1cccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The InChIKey is DSMYYSYXWDMJNR-RCCKNPSSSA-N. The full InChI is InChI=1S/C38H28O5/c1-26-37(34-24-32(20-22-36(34)42-26)41-25-28-9-4-2-5-10-28)38(40)43-33-14-8-11-27(23-33)15-21-35(39)31-18-16-30(17-19-31)29-12-6-3-7-13-29/h2-24H,25H2,1H3/b21-15+.

What are the key properties of [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 9.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).