2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

C25H21NO2 — CID 139249404

IUPAC2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1C2Cc3ccccc3C(c3ccccc3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H21NO2/c27-24-21-15-19-13-7-8-14-20(19)22(18-11-5-2-6-12-18)23(21)25(28)26(24)16-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2
InChIKeyJXVJNRKRGOLDLX-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.18
Rot. Bonds3

About 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione

2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (PubChem CID 139249404) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
PubChem CID139249404
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
SMILESO=C1C2Cc3ccccc3C(c3ccccc3)C2C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H21NO2/c27-24-21-15-19-13-7-8-14-20(19)22(18-11-5-2-6-12-18)23(21)25(28)26(24)16-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2
InChIKeyJXVJNRKRGOLDLX-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione (CID 139249404) is 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is O=C1C2Cc3ccccc3C(c3ccccc3)C2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
The InChIKey is JXVJNRKRGOLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c27-24-21-15-19-13-7-8-14-20(19)22(18-11-5-2-6-12-18)23(21)25(28)26(24)16-17-9-3-1-4-10-17/h1-14,21-23H,15-16H2.
What are the key properties of 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione?
2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione has a molecular weight of 367.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 139249404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).