3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione

C32H25NO4 — CID 118655372

About 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione

3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione (PubChem CID 118655372) has the molecular formula C32H25NO4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione
• PubChem CID: 118655372
• Molecular Formula: C32H25NO4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.18
• IUPAC Name: 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione
• SMILES: CC(C)(C)C1=c2cc3c(cc2OC1=O)=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O3
• InChI: InChI=1S/C32H25NO4/c1-32(2,3)29-25-19-26-24(18-27(25)37-31(29)35)28(30(34)36-26)20-14-16-23(17-15-20)33(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19H,1-3H3
• InChIKey: VTHVHASBXNEUCA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The IUPAC name of 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione (CID 118655372) is 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione.

What is the SMILES notation for 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The canonical SMILES for 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione is CC(C)(C)C1=c2cc3c(cc2OC1=O)=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)O3.

What is the InChIKey of 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

The InChIKey is VTHVHASBXNEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO4/c1-32(2,3)29-25-19-26-24(18-27(25)37-31(29)35)28(30(34)36-26)20-14-16-23(17-15-20)33(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-19H,1-3H3.

What are the key properties of 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione?

3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione has a molecular weight of 487.56 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[4-(N-phenylanilino)phenyl]furo[2,3-f][1]benzofuran-2,6-dione is sourced from PubChem (CID 118655372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).