4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide

C30H28ClN5O5 — CID 175369968

About 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide

4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide (PubChem CID 175369968) has the molecular formula C30H28ClN5O5 and a molecular weight of 574.04 g/mol. Its IUPAC name is 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
• PubChem CID: 175369968
• Molecular Formula: C30H28ClN5O5
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.18
• IUPAC Name: 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OCCCCCl)cc5)cc4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28ClN5O5/c31-16-1-2-17-41-22-12-10-21(11-13-22)35-34-20-8-6-19(7-9-20)28(38)32-25-5-3-4-23-24(25)18-36(30(23)40)26-14-15-27(37)33-29(26)39/h3-13,26H,1-2,14-18H2,(H,32,38)(H,33,37,39)/b35-34+
• InChIKey: QOQVGEWGHCYFMS-XAHDOWKMSA-N
• XLogP: 5.51
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The IUPAC name of 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide (CID 175369968) is 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide.

What is the SMILES notation for 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The canonical SMILES for 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide is O=C1CCC(N2Cc3c(NC(=O)c4ccc(/N=N/c5ccc(OCCCCCl)cc5)cc4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

The InChIKey is QOQVGEWGHCYFMS-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H28ClN5O5/c31-16-1-2-17-41-22-12-10-21(11-13-22)35-34-20-8-6-19(7-9-20)28(38)32-25-5-3-4-23-24(25)18-36(30(23)40)26-14-15-27(37)33-29(26)39/h3-13,26H,1-2,14-18H2,(H,32,38)(H,33,37,39)/b35-34+.

What are the key properties of 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide?

4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide has a molecular weight of 574.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide is sourced from PubChem (CID 175369968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).