[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

C32H23BrO5 — CID 6126448

About [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate

[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 6126448) has the molecular formula C32H23BrO5 and a molecular weight of 567.44 g/mol. Its IUPAC name is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 6126448
• Molecular Formula: C32H23BrO5
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.07
• IUPAC Name: [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C32H23BrO5/c1-21-31(27-19-26(16-18-30(27)37-21)36-20-22-7-3-2-4-8-22)32(35)38-29-10-6-5-9-24(29)13-17-28(34)23-11-14-25(33)15-12-23/h2-19H,20H2,1H3/b17-13+
• InChIKey: WGKFCILEEXSDFC-GHRIWEEISA-N
• XLogP: 8.20
• 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	567.44
LogP ≤ 5	8.20
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 [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 6126448) is [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

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

The canonical SMILES for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccccc1/C=C/C(=O)c1ccc(Br)cc1.

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

The InChIKey is WGKFCILEEXSDFC-GHRIWEEISA-N. The full InChI is InChI=1S/C32H23BrO5/c1-21-31(27-19-26(16-18-30(27)37-21)36-20-22-7-3-2-4-8-22)32(35)38-29-10-6-5-9-24(29)13-17-28(34)23-11-14-25(33)15-12-23/h2-19H,20H2,1H3/b17-13+.

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

[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 567.44 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).