2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide

C37H41ClN4O8 — CID 175567886

About 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide

2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide (PubChem CID 175567886) has the molecular formula C37H41ClN4O8 and a molecular weight of 705.21 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide
• PubChem CID: 175567886
• Molecular Formula: C37H41ClN4O8
• Molecular Weight: 705.21 g/mol
• Exact Mass: 704.26
• IUPAC Name: 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide
• SMILES: CC(C)(c1ccc(OCC(=O)NCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCC(O)CCl)cc1
• InChI: InChI=1S/C37H41ClN4O8/c1-37(2,23-5-10-27(11-6-23)49-21-26(43)20-38)24-7-12-28(13-8-24)50-22-33(45)40-18-4-3-17-39-25-9-14-29-30(19-25)36(48)42(35(29)47)31-15-16-32(44)41-34(31)46/h5-14,19,26,31,39,43H,3-4,15-18,20-22H2,1-2H3,(H,40,45)(H,41,44,46)
• InChIKey: PFNWMTYHLVQIMW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.21
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide?

The IUPAC name of 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide (CID 175567886) is 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide is CC(C)(c1ccc(OCC(=O)NCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCC(O)CCl)cc1.

What is the InChIKey of 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide?

The InChIKey is PFNWMTYHLVQIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O8/c1-37(2,23-5-10-27(11-6-23)49-21-26(43)20-38)24-7-12-28(13-8-24)50-22-33(45)40-18-4-3-17-39-25-9-14-29-30(19-25)36(48)42(35(29)47)31-15-16-32(44)41-34(31)46/h5-14,19,26,31,39,43H,3-4,15-18,20-22H2,1-2H3,(H,40,45)(H,41,44,46).

What are the key properties of 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide?

2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide has a molecular weight of 705.21 g/mol, XLogP of 3.78, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]butyl]acetamide is sourced from PubChem (CID 175567886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).