2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione

C28H27NO2 — CID 91280310

About 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione

2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione (PubChem CID 91280310) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione
• PubChem CID: 91280310
• Molecular Formula: C28H27NO2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.20
• IUPAC Name: 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione
• SMILES: CC1=C(C=Cc2cccc(C#CCN3C(=O)c4ccccc4C3=O)c2)C(C)(C)CCC1
• InChI: InChI=1S/C28H27NO2/c1-20-9-7-17-28(2,3)25(20)16-15-22-11-6-10-21(19-22)12-8-18-29-26(30)23-13-4-5-14-24(23)27(29)31/h4-6,10-11,13-16,19H,7,9,17-18H2,1-3H3
• InChIKey: JZNGCKGJYPCUJK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione (CID 91280310) is 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione is CC1=C(C=Cc2cccc(C#CCN3C(=O)c4ccccc4C3=O)c2)C(C)(C)CCC1.

What is the InChIKey of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione?

The InChIKey is JZNGCKGJYPCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-20-9-7-17-28(2,3)25(20)16-15-22-11-6-10-21(19-22)12-8-18-29-26(30)23-13-4-5-14-24(23)27(29)31/h4-6,10-11,13-16,19H,7,9,17-18H2,1-3H3.

What are the key properties of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione?

2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 409.53 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 91280310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).