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

C32H23ClO5 — CID 6126121

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

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (PubChem CID 6126121) has the molecular formula C32H23ClO5 and a molecular weight of 522.98 g/mol. Its IUPAC name is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• PubChem CID: 6126121
• Molecular Formula: C32H23ClO5
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.12
• IUPAC Name: [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
• SMILES: Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C32H23ClO5/c1-21-31(28-19-26(15-17-30(28)37-21)36-20-23-6-3-2-4-7-23)32(35)38-27-9-5-8-22(18-27)10-16-29(34)24-11-13-25(33)14-12-24/h2-19H,20H2,1H3/b16-10+
• InChIKey: ICXLWSALRGKKAQ-MHWRWJLKSA-N
• XLogP: 8.09
• 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	522.98
LogP ≤ 5	8.09
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-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate?

The IUPAC name of [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate (CID 6126121) is [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate.

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

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

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

The InChIKey is ICXLWSALRGKKAQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C32H23ClO5/c1-21-31(28-19-26(15-17-30(28)37-21)36-20-23-6-3-2-4-7-23)32(35)38-27-9-5-8-22(18-27)10-16-29(34)24-11-13-25(33)14-12-24/h2-19H,20H2,1H3/b16-10+.

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

[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate has a molecular weight of 522.98 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).