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

C28H25ClN2O6 — CID 17362492

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

2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (PubChem CID 17362492) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
• PubChem CID: 17362492
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
• InChI: InChI=1S/C28H25ClN2O6/c1-17-13-18(29)4-11-25(17)36-16-26(32)30-19-5-7-20(8-6-19)37-21-9-10-23-24(14-21)28(34)31(27(23)33)15-22-3-2-12-35-22/h4-11,13-14,22H,2-3,12,15-16H2,1H3,(H,30,32)
• InChIKey: GEBUAKPACQBKIT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?

The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (CID 17362492) is 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.

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

The InChIKey is GEBUAKPACQBKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-17-13-18(29)4-11-25(17)36-16-26(32)30-19-5-7-20(8-6-19)37-21-9-10-23-24(14-21)28(34)31(27(23)33)15-22-3-2-12-35-22/h4-11,13-14,22H,2-3,12,15-16H2,1H3,(H,30,32).

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

2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide has a molecular weight of 520.97 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is sourced from PubChem (CID 17362492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).