1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C25H18INO3 — CID 135018433

About 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 135018433) has the molecular formula C25H18INO3 and a molecular weight of 507.33 g/mol. Its IUPAC name is 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

• Compound Name: 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
• PubChem CID: 135018433
• Molecular Formula: C25H18INO3
• Molecular Weight: 507.33 g/mol
• Exact Mass: 507.03
• IUPAC Name: 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
• SMILES: CN1C(=O)C2C(C1=O)C1(c3ccc(I)cc3)OC2(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C25H18INO3/c1-27-22(28)20-21(23(27)29)25(16-11-13-17(26)14-12-16)19-10-6-5-9-18(19)24(20,30-25)15-7-3-2-4-8-15/h2-14,20-21H,1H3
• InChIKey: PRIJUCDAMZGTBM-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?

The IUPAC name of 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 135018433) is 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

What is the SMILES notation for 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?

The canonical SMILES for 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CN1C(=O)C2C(C1=O)C1(c3ccc(I)cc3)OC2(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?

The InChIKey is PRIJUCDAMZGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18INO3/c1-27-22(28)20-21(23(27)29)25(16-11-13-17(26)14-12-16)19-10-6-5-9-18(19)24(20,30-25)15-7-3-2-4-8-15/h2-14,20-21H,1H3.

What are the key properties of 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?

1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 507.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-iodophenyl)-11-methyl-8-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 135018433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).