2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione

C23H21N3O5 — CID 90666683

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione
SMILESC=C(OCC)c1ccc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H21N3O5/c1-3-31-13(2)14-7-9-15(10-8-14)24-17-6-4-5-16-20(17)23(30)26(22(16)29)18-11-12-19(27)25-21(18)28/h4-10,18,24H,2-3,11-12H2,1H3,(H,25,27,28)
InChIKeyBMERUNOJCVMRQS-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.84
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione (PubChem CID 90666683) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione
PubChem CID90666683
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione
SMILESC=C(OCC)c1ccc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H21N3O5/c1-3-31-13(2)14-7-9-15(10-8-14)24-17-6-4-5-16-20(17)23(30)26(22(16)29)18-11-12-19(27)25-21(18)28/h4-10,18,24H,2-3,11-12H2,1H3,(H,25,27,28)
InChIKeyBMERUNOJCVMRQS-UHFFFAOYSA-N
XLogP2.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione (CID 90666683) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione is C=C(OCC)c1ccc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione?
The InChIKey is BMERUNOJCVMRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-31-13(2)14-7-9-15(10-8-14)24-17-6-4-5-16-20(17)23(30)26(22(16)29)18-11-12-19(27)25-21(18)28/h4-10,18,24H,2-3,11-12H2,1H3,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione has a molecular weight of 419.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(1-ethoxyethenyl)anilino]isoindole-1,3-dione is sourced from PubChem (CID 90666683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).