2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate

C21H15NO4 — CID 2677718

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-19-17-7-3-4-8-18(17)20(24)22(19)11-12-26-21(25)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2
InChIKeyTTXLBESSKXOCHA-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.29
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate (PubChem CID 2677718) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate
PubChem CID2677718
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-19-17-7-3-4-8-18(17)20(24)22(19)11-12-26-21(25)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2
InChIKeyTTXLBESSKXOCHA-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.29
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 naphthalene-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate (CID 2677718) is 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate?
The InChIKey is TTXLBESSKXOCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-19-17-7-3-4-8-18(17)20(24)22(19)11-12-26-21(25)16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl naphthalene-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.29, 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 naphthalene-2-carboxylate is sourced from PubChem (CID 2677718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).