2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate

C17H11Cl2NO4 — CID 1186676

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4/c18-13-6-5-10(9-14(13)19)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2
InChIKeyNZABYUMWKMPSBX-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.45
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate (PubChem CID 1186676) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate
PubChem CID1186676
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4/c18-13-6-5-10(9-14(13)19)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2
InChIKeyNZABYUMWKMPSBX-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate (CID 1186676) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate?
The InChIKey is NZABYUMWKMPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c18-13-6-5-10(9-14(13)19)17(23)24-8-7-20-15(21)11-3-1-2-4-12(11)16(20)22/h1-6,9H,7-8H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate has a molecular weight of 364.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dichlorobenzoate is sourced from PubChem (CID 1186676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).