2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione

C33H32N2O4 — CID 139896166

About 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione

2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione (PubChem CID 139896166) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione
• PubChem CID: 139896166
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione
• SMILES: CCC(ON1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccc3ccccc3n2)c(C2CCCCC2)c1
• InChI: InChI=1S/C33H32N2O4/c1-2-30(39-35-32(36)26-13-7-8-14-27(26)33(35)37)24-17-19-31(28(20-24)22-10-4-3-5-11-22)38-21-25-18-16-23-12-6-9-15-29(23)34-25/h6-9,12-20,22,30H,2-5,10-11,21H2,1H3
• InChIKey: OQNGLDDWPHFMBC-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione?

The IUPAC name of 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione (CID 139896166) is 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione is CCC(ON1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccc3ccccc3n2)c(C2CCCCC2)c1.

What is the InChIKey of 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione?

The InChIKey is OQNGLDDWPHFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-2-30(39-35-32(36)26-13-7-8-14-27(26)33(35)37)24-17-19-31(28(20-24)22-10-4-3-5-11-22)38-21-25-18-16-23-12-6-9-15-29(23)34-25/h6-9,12-20,22,30H,2-5,10-11,21H2,1H3.

What are the key properties of 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione?

2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione has a molecular weight of 520.63 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-cyclohexyl-4-(quinolin-2-ylmethoxy)phenyl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 139896166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).