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

C28H25BrN2O6 — CID 17362594

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

2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (PubChem CID 17362594) has the molecular formula C28H25BrN2O6 and a molecular weight of 565.42 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• PubChem CID: 17362594
• Molecular Formula: C28H25BrN2O6
• Molecular Weight: 565.42 g/mol
• Exact Mass: 564.09
• IUPAC Name: 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
• SMILES: CC(Oc1ccccc1Br)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
• InChI: InChI=1S/C28H25BrN2O6/c1-17(36-25-7-3-2-6-24(25)29)26(32)30-18-8-10-19(11-9-18)37-20-12-13-22-23(15-20)28(34)31(27(22)33)16-21-5-4-14-35-21/h2-3,6-13,15,17,21H,4-5,14,16H2,1H3,(H,30,32)
• InChIKey: FDNOYNSJBQJZHA-UHFFFAOYSA-N
• XLogP: 5.42
• 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	565.42
LogP ≤ 5	5.42
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-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide?

The IUPAC name of 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide (CID 17362594) is 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide.

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

The canonical SMILES for 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is CC(Oc1ccccc1Br)C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.

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

The InChIKey is FDNOYNSJBQJZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O6/c1-17(36-25-7-3-2-6-24(25)29)26(32)30-18-8-10-19(11-9-18)37-20-12-13-22-23(15-20)28(34)31(27(22)33)16-21-5-4-14-35-21/h2-3,6-13,15,17,21H,4-5,14,16H2,1H3,(H,30,32).

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

2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide has a molecular weight of 565.42 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide is sourced from PubChem (CID 17362594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).