1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C33H43ClN4O8 — CID 166148776

About 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 166148776) has the molecular formula C33H43ClN4O8 and a molecular weight of 659.18 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 166148776
• Molecular Formula: C33H43ClN4O8
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.28
• IUPAC Name: 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
• SMILES: COC(CC(C)(C)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1)OC
• InChI: InChI=1S/C33H43ClN4O8/c1-32(2,11-12-45-33(3,4)17-28(43-5)44-6)46-24-15-22(34)14-23(16-24)36-31(42)35-18-20-7-8-25-21(13-20)19-38(30(25)41)26-9-10-27(39)37-29(26)40/h7-8,13-16,26,28H,9-12,17-19H2,1-6H3,(H2,35,36,42)(H,37,39,40)
• InChIKey: LMCKTGRSVFRGDS-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 166148776) is 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is COC(CC(C)(C)OCCC(C)(C)Oc1cc(Cl)cc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1)OC.

What is the InChIKey of 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

The InChIKey is LMCKTGRSVFRGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O8/c1-32(2,11-12-45-33(3,4)17-28(43-5)44-6)46-24-15-22(34)14-23(16-24)36-31(42)35-18-20-7-8-25-21(13-20)19-38(30(25)41)26-9-10-27(39)37-29(26)40/h7-8,13-16,26,28H,9-12,17-19H2,1-6H3,(H2,35,36,42)(H,37,39,40).

What are the key properties of 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?

1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 659.18 g/mol, XLogP of 4.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-(4,4-dimethoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 166148776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).