2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid

C28H29NO6 — CID 68692893

About 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid

2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid (PubChem CID 68692893) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
• PubChem CID: 68692893
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
• SMILES: CCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1)C2=O
• InChI: InChI=1S/C28H29NO6/c1-5-15-34-24-20-9-7-8-10-21(20)25(35-16(3)4)23-22(24)26(30)29(27(23)31)18-13-11-17(12-14-18)19(6-2)28(32)33/h7-14,16,19H,5-6,15H2,1-4H3,(H,32,33)
• InChIKey: YIBSSNHPMJORMB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid?

The IUPAC name of 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid (CID 68692893) is 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid.

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

The canonical SMILES for 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid is CCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1)C2=O.

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

The InChIKey is YIBSSNHPMJORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-15-34-24-20-9-7-8-10-21(20)25(35-16(3)4)23-22(24)26(30)29(27(23)31)18-13-11-17(12-14-18)19(6-2)28(32)33/h7-14,16,19H,5-6,15H2,1-4H3,(H,32,33).

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

2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 475.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 68692893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).