2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate

C19H16N2O5 — CID 2582123

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16N2O5/c1-12(22)20-14-6-4-5-13(11-14)19(25)26-10-9-21-17(23)15-7-2-3-8-16(15)18(21)24/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyJFMHBJFDOSMNCE-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.10
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate (PubChem CID 2582123) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate
PubChem CID2582123
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H16N2O5/c1-12(22)20-14-6-4-5-13(11-14)19(25)26-10-9-21-17(23)15-7-2-3-8-16(15)18(21)24/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyJFMHBJFDOSMNCE-UHFFFAOYSA-N
XLogP2.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetamidobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate (CID 2582123) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate?
The InChIKey is JFMHBJFDOSMNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12(22)20-14-6-4-5-13(11-14)19(25)26-10-9-21-17(23)15-7-2-3-8-16(15)18(21)24/h2-8,11H,9-10H2,1H3,(H,20,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate has a molecular weight of 352.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-acetamidobenzoate is sourced from PubChem (CID 2582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).