2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate

C18H19Cl4NO8 — CID 134844165

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 134844165) has the molecular formula C18H19Cl4NO8 and a molecular weight of 519.16 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
• PubChem CID: 134844165
• Molecular Formula: C18H19Cl4NO8
• Molecular Weight: 519.16 g/mol
• Exact Mass: 516.99
• IUPAC Name: 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
• SMILES: O=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCCOCCOCCOCCO
• InChI: InChI=1S/C18H19Cl4NO8/c19-13-11-12(14(20)16(22)15(13)21)18(27)23(17(11)26)9-10(25)31-8-7-30-6-5-29-4-3-28-2-1-24/h24H,1-9H2
• InChIKey: MKXVDTDGPIJOCP-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.16
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?

The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate (CID 134844165) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate.

What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?

The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCCOCCOCCOCCO.

What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?

The InChIKey is MKXVDTDGPIJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl4NO8/c19-13-11-12(14(20)16(22)15(13)21)18(27)23(17(11)26)9-10(25)31-8-7-30-6-5-29-4-3-28-2-1-24/h24H,1-9H2.

What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 519.16 g/mol, XLogP of 2.48, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 134844165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).