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

C14H11Cl4NO6 — CID 15891738

IUPAC2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCCOCCO
InChIInChI=1S/C14H11Cl4NO6/c15-9-7-8(10(16)12(18)11(9)17)14(23)19(13(7)22)5-6(21)25-4-3-24-2-1-20/h20H,1-5H2
InChIKeyLHSMPUFWUWZVAZ-UHFFFAOYSA-N
MW431.06 g/mol
LogP2.45
Rot. Bonds7

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

2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 15891738) has the molecular formula C14H11Cl4NO6 and a molecular weight of 431.06 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID15891738
Molecular FormulaC14H11Cl4NO6
Molecular Weight431.06 g/mol
Exact Mass428.93
IUPAC Name2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCCOCCO
InChIInChI=1S/C14H11Cl4NO6/c15-9-7-8(10(16)12(18)11(9)17)14(23)19(13(7)22)5-6(21)25-4-3-24-2-1-20/h20H,1-5H2
InChIKeyLHSMPUFWUWZVAZ-UHFFFAOYSA-N
XLogP2.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate (CID 15891738) is 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-(2-hydroxyethoxy)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)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LHSMPUFWUWZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4NO6/c15-9-7-8(10(16)12(18)11(9)17)14(23)19(13(7)22)5-6(21)25-4-3-24-2-1-20/h20H,1-5H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate?
2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 431.06 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 15891738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).