2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H27NO2 — CID 2902740

IUPAC2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2
InChIKeyLIEUJQSFQRGXRZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.06
Rot. Bonds3

About 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2902740) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2902740
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1
InChIInChI=1S/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2
InChIKeyLIEUJQSFQRGXRZ-UHFFFAOYSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.06
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 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2902740) is 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LIEUJQSFQRGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c28-25-23-21(18-10-4-1-5-11-18)16-17-22(19-12-6-2-7-13-19)24(23)26(29)27(25)20-14-8-3-9-15-20/h1-2,4-7,10-13,16-17,20-24H,3,8-9,14-15H2.
What are the key properties of 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2902740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).