2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C28H21NO3 — CID 140734676

IUPAC2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(N1C(=O)c2cccc3cccc(c23)C1=O)C1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C28H21NO3/c1-18(28(21-14-6-3-7-15-21)25(32-28)20-10-4-2-5-11-20)29-26(30)22-16-8-12-19-13-9-17-23(24(19)22)27(29)31/h2-18,25H,1H3
InChIKeyAYFGERHKNNCNIU-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.49
Rot. Bonds4

About 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 140734676) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID140734676
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(N1C(=O)c2cccc3cccc(c23)C1=O)C1(c2ccccc2)OC1c1ccccc1
InChIInChI=1S/C28H21NO3/c1-18(28(21-14-6-3-7-15-21)25(32-28)20-10-4-2-5-11-20)29-26(30)22-16-8-12-19-13-9-17-23(24(19)22)27(29)31/h2-18,25H,1H3
InChIKeyAYFGERHKNNCNIU-UHFFFAOYSA-N
XLogP5.49
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.49
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-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 140734676) is 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is CC(N1C(=O)c2cccc3cccc(c23)C1=O)C1(c2ccccc2)OC1c1ccccc1.
What is the InChIKey of 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AYFGERHKNNCNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c1-18(28(21-14-6-3-7-15-21)25(32-28)20-10-4-2-5-11-20)29-26(30)22-16-8-12-19-13-9-17-23(24(19)22)27(29)31/h2-18,25H,1H3.
What are the key properties of 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 419.48 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-diphenyloxiran-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 140734676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).