1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea

C25H26ClFN4O5 — CID 172547293

About 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea

1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 172547293) has the molecular formula C25H26ClFN4O5 and a molecular weight of 516.96 g/mol. Its IUPAC name is 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 172547293
• Molecular Formula: C25H26ClFN4O5
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
• SMILES: COc1cc(NC(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)c(C(C)C)cc1Cl
• InChI: InChI=1S/C25H26ClFN4O5/c1-12(2)15-8-17(26)20(36-3)9-18(15)29-25(35)28-10-13-4-5-14-16(22(13)27)11-31(24(14)34)19-6-7-21(32)30-23(19)33/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3,(H2,28,29,35)(H,30,32,33)
• InChIKey: XJQBNLBXDJJVMY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 172547293) is 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea is COc1cc(NC(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)c(C(C)C)cc1Cl.

What is the InChIKey of 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is XJQBNLBXDJJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O5/c1-12(2)15-8-17(26)20(36-3)9-18(15)29-25(35)28-10-13-4-5-14-16(22(13)27)11-31(24(14)34)19-6-7-21(32)30-23(19)33/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3,(H2,28,29,35)(H,30,32,33).

What are the key properties of 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 516.96 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 172547293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).