2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

C29H32NO5- — CID 21079348

About 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 21079348) has the molecular formula C29H32NO5- and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

• Compound Name: 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
• PubChem CID: 21079348
• Molecular Formula: C29H32NO5-
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
• SMILES: CCCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)[O-])cc1)C2
• InChI: InChI=1S/C29H33NO5/c1-4-5-6-9-16-34-27-22-10-7-8-11-23(22)28(35-19(2)3)26-24(27)18-30(29(26)33)21-14-12-20(13-15-21)17-25(31)32/h7-8,10-15,19H,4-6,9,16-18H2,1-3H3,(H,31,32)/p-1
• InChIKey: CDNPPHDXOVQFRY-UHFFFAOYSA-M
• XLogP: 5.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?

The IUPAC name of 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (CID 21079348) is 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.

What is the SMILES notation for 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?

The canonical SMILES for 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is CCCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)[O-])cc1)C2.

What is the InChIKey of 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?

The InChIKey is CDNPPHDXOVQFRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33NO5/c1-4-5-6-9-16-34-27-22-10-7-8-11-23(22)28(35-19(2)3)26-24(27)18-30(29(26)33)21-14-12-20(13-15-21)17-25(31)32/h7-8,10-15,19H,4-6,9,16-18H2,1-3H3,(H,31,32)/p-1.

What are the key properties of 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?

2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 474.58 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-hexoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 21079348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).