N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide

C26H21IN2O5 — CID 17362402

About N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide (PubChem CID 17362402) has the molecular formula C26H21IN2O5 and a molecular weight of 568.37 g/mol. Its IUPAC name is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide.

Molecular Properties

• Compound Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
• PubChem CID: 17362402
• Molecular Formula: C26H21IN2O5
• Molecular Weight: 568.37 g/mol
• Exact Mass: 568.05
• IUPAC Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
• SMILES: O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1)c1ccccc1I
• InChI: InChI=1S/C26H21IN2O5/c27-23-6-2-1-5-21(23)24(30)28-16-7-9-17(10-8-16)34-18-11-12-20-22(14-18)26(32)29(25(20)31)15-19-4-3-13-33-19/h1-2,5-12,14,19H,3-4,13,15H2,(H,28,30)
• InChIKey: UGNQVDUMRJMWGG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.37
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide?

The IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide (CID 17362402) is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide.

What is the SMILES notation for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide?

The canonical SMILES for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide is O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1)c1ccccc1I.

What is the InChIKey of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide?

The InChIKey is UGNQVDUMRJMWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN2O5/c27-23-6-2-1-5-21(23)24(30)28-16-7-9-17(10-8-16)34-18-11-12-20-22(14-18)26(32)29(25(20)31)15-19-4-3-13-33-19/h1-2,5-12,14,19H,3-4,13,15H2,(H,28,30).

What are the key properties of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide?

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide has a molecular weight of 568.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide is sourced from PubChem (CID 17362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).