2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid

C29H31NO6 — CID 21079347

About 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 21079347) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid
• PubChem CID: 21079347
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid
• SMILES: CCCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
• InChI: InChI=1S/C29H31NO6/c1-4-5-6-9-16-35-26-21-10-7-8-11-22(21)27(36-18(2)3)25-24(26)28(33)30(29(25)34)20-14-12-19(13-15-20)17-23(31)32/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,31,32)
• InChIKey: IUVGJYGZNXUZGN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid?

The IUPAC name of 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 21079347) is 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid.

What is the SMILES notation for 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid?

The canonical SMILES for 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid is CCCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O.

What is the InChIKey of 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid?

The InChIKey is IUVGJYGZNXUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-4-5-6-9-16-35-26-21-10-7-8-11-22(21)27(36-18(2)3)25-24(26)28(33)30(29(25)34)20-14-12-19(13-15-20)17-23(31)32/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,31,32).

What are the key properties of 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid?

2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-hexoxy-1,3-dioxo-4-propan-2-yloxybenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 21079347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).