[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate

C27H22O5 — CID 110274900

About [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274900) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

• Compound Name: [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
• PubChem CID: 110274900
• Molecular Formula: C27H22O5
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.15
• IUPAC Name: [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
• SMILES: Cc1cc(OC(=O)C2CCCO2)cc2c1C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2
• InChI: InChI=1S/C27H22O5/c1-17-14-21(31-27(29)22-8-5-13-30-22)16-23-25(17)26(28)24(32-23)15-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-16,22H,5,8,13H2,1H3/b24-15-
• InChIKey: ZCESSXVGGMJDHQ-IWIPYMOSSA-N
• XLogP: 5.36
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	5.36
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 [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate?

The IUPAC name of [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274900) is [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate.

What is the SMILES notation for [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate?

The canonical SMILES for [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate is Cc1cc(OC(=O)C2CCCO2)cc2c1C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2.

What is the InChIKey of [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate?

The InChIKey is ZCESSXVGGMJDHQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H22O5/c1-17-14-21(31-27(29)22-8-5-13-30-22)16-23-25(17)26(28)24(32-23)15-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-16,22H,5,8,13H2,1H3/b24-15-.

What are the key properties of [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate?

[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).