[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C32H19NO5 — CID 58325863

About [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 58325863) has the molecular formula C32H19NO5 and a molecular weight of 497.51 g/mol. Its IUPAC name is [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

• Compound Name: [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• PubChem CID: 58325863
• Molecular Formula: C32H19NO5
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.13
• IUPAC Name: [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(C#Cc3ccc(C#N)cc3)ccc21
• InChI: InChI=1S/C32H19NO5/c1-19-3-12-27-29(15-19)37-30-17-24(36-20(2)34)11-14-28(30)32(27)26-13-10-22(16-25(26)31(35)38-32)7-4-21-5-8-23(18-33)9-6-21/h3,5-6,8-17H,1-2H3
• InChIKey: AFCHMUXEFNKKNB-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The IUPAC name of [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 58325863) is [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

What is the SMILES notation for [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The canonical SMILES for [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(C)ccc1C21OC(=O)c2cc(C#Cc3ccc(C#N)cc3)ccc21.

What is the InChIKey of [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The InChIKey is AFCHMUXEFNKKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO5/c1-19-3-12-27-29(15-19)37-30-17-24(36-20(2)34)11-14-28(30)32(27)26-13-10-22(16-25(26)31(35)38-32)7-4-21-5-8-23(18-33)9-6-21/h3,5-6,8-17H,1-2H3.

What are the key properties of [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 497.51 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 58325863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).