2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione

C22H17NO3 — CID 122459559

IUPAC2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)N1CC(c1ccccc1)C1CO1
InChIInChI=1S/C22H17NO3/c24-21-17-10-15-8-4-5-9-16(15)11-18(17)22(25)23(21)12-19(20-13-26-20)14-6-2-1-3-7-14/h1-11,19-20H,12-13H2
InChIKeyBQXRZIJZJQWOLM-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione

2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione (PubChem CID 122459559) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione
PubChem CID122459559
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione
SMILESO=C1c2cc3ccccc3cc2C(=O)N1CC(c1ccccc1)C1CO1
InChIInChI=1S/C22H17NO3/c24-21-17-10-15-8-4-5-9-16(15)11-18(17)22(25)23(21)12-19(20-13-26-20)14-6-2-1-3-7-14/h1-11,19-20H,12-13H2
InChIKeyBQXRZIJZJQWOLM-UHFFFAOYSA-N
XLogP3.62
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione (CID 122459559) is 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione is O=C1c2cc3ccccc3cc2C(=O)N1CC(c1ccccc1)C1CO1.
What is the InChIKey of 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione?
The InChIKey is BQXRZIJZJQWOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-21-17-10-15-8-4-5-9-16(15)11-18(17)22(25)23(21)12-19(20-13-26-20)14-6-2-1-3-7-14/h1-11,19-20H,12-13H2.
What are the key properties of 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione?
2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)-2-phenylethyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 122459559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).