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

C28H24Cl2N2O6 — CID 17362505

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

2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (PubChem CID 17362505) has the molecular formula C28H24Cl2N2O6 and a molecular weight of 555.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• PubChem CID: 17362505
• Molecular Formula: C28H24Cl2N2O6
• Molecular Weight: 555.41 g/mol
• Exact Mass: 554.10
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
• InChI: InChI=1S/C28H24Cl2N2O6/c1-16(37-25-11-4-17(29)13-24(25)30)26(33)31-18-5-7-19(8-6-18)38-20-9-10-22-23(14-20)28(35)32(27(22)34)15-21-3-2-12-36-21/h4-11,13-14,16,21H,2-3,12,15H2,1H3,(H,31,33)
• InChIKey: ZQNKYEYABWSCNG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	5.97
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-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (CID 17362505) is 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.

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

The InChIKey is ZQNKYEYABWSCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O6/c1-16(37-25-11-4-17(29)13-24(25)30)26(33)31-18-5-7-19(8-6-18)38-20-9-10-22-23(14-20)28(35)32(27(22)34)15-21-3-2-12-36-21/h4-11,13-14,16,21H,2-3,12,15H2,1H3,(H,31,33).

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

2-(2,4-dichlorophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide has a molecular weight of 555.41 g/mol, XLogP of 5.97, 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-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is sourced from PubChem (CID 17362505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).