5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

C20H23NO2 — CID 649533

IUPAC5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C20H23NO2/c1-20(2)10-6-7-13-11-15-16(12-17(13)20)19(23)21(18(15)22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3
InChIKeyHUIBWWOGCNJTFS-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.09
Rot. Bonds1

About 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione

5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 649533) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID649533
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C20H23NO2/c1-20(2)10-6-7-13-11-15-16(12-17(13)20)19(23)21(18(15)22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3
InChIKeyHUIBWWOGCNJTFS-UHFFFAOYSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione (CID 649533) is 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is CC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2.
What is the InChIKey of 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is HUIBWWOGCNJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2)10-6-7-13-11-15-16(12-17(13)20)19(23)21(18(15)22)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione?
5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 309.41 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-phenyl-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).