(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

C23H16N2O5 — CID 2455239

IUPAC(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1
InChIInChI=1S/C23H16N2O5/c26-20(24-16-8-2-1-3-9-16)14-30-23(29)15-7-6-10-17(13-15)25-21(27)18-11-4-5-12-19(18)22(25)28/h1-13H,14H2,(H,24,26)
InChIKeyBORDARGBPXXCAN-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.28
Rot. Bonds5

About (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate

(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2455239) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2455239
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1
InChIInChI=1S/C23H16N2O5/c26-20(24-16-8-2-1-3-9-16)14-30-23(29)15-7-6-10-17(13-15)25-21(27)18-11-4-5-12-19(18)22(25)28/h1-13H,14H2,(H,24,26)
InChIKeyBORDARGBPXXCAN-UHFFFAOYSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.28
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-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2455239) is (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is BORDARGBPXXCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-20(24-16-8-2-1-3-9-16)14-30-23(29)15-7-6-10-17(13-15)25-21(27)18-11-4-5-12-19(18)22(25)28/h1-13H,14H2,(H,24,26).
What are the key properties of (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate?
(2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 400.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2455239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).