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

C27H22Cl2N2O6 — CID 17362023

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

2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (PubChem CID 17362023) has the molecular formula C27H22Cl2N2O6 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
• PubChem CID: 17362023
• Molecular Formula: C27H22Cl2N2O6
• Molecular Weight: 541.39 g/mol
• Exact Mass: 540.09
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
• InChI: InChI=1S/C27H22Cl2N2O6/c28-16-6-9-24(23(29)11-16)36-15-25(32)30-17-3-1-4-18(12-17)37-19-7-8-21-22(13-19)27(34)31(26(21)33)14-20-5-2-10-35-20/h1,3-4,6-9,11-13,20H,2,5,10,14-15H2,(H,30,32)
• InChIKey: UTPMOCBQEXLDMP-UHFFFAOYSA-N
• XLogP: 5.58
• 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	541.39
LogP ≤ 5	5.58
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-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (CID 17362023) is 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.

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

The InChIKey is UTPMOCBQEXLDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6/c28-16-6-9-24(23(29)11-16)36-15-25(32)30-17-3-1-4-18(12-17)37-19-7-8-21-22(13-19)27(34)31(26(21)33)14-20-5-2-10-35-20/h1,3-4,6-9,11-13,20H,2,5,10,14-15H2,(H,30,32).

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

2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide has a molecular weight of 541.39 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is sourced from PubChem (CID 17362023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).