2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid

C26H26FNO5 — CID 67353872

About 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid (PubChem CID 67353872) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
• PubChem CID: 67353872
• Molecular Formula: C26H26FNO5
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
• SMILES: CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2
• InChI: InChI=1S/C26H26FNO5/c1-4-16(26(30)31)17-12-11-15(13-21(17)27)28-14-20-22(25(28)29)24(33-6-3)19-10-8-7-9-18(19)23(20)32-5-2/h7-13,16H,4-6,14H2,1-3H3,(H,30,31)
• InChIKey: LHZJSSSSHRZXBP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?

The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid (CID 67353872) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid.

What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?

The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2.

What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?

The InChIKey is LHZJSSSSHRZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-4-16(26(30)31)17-12-11-15(13-21(17)27)28-14-20-22(25(28)29)24(33-6-3)19-10-8-7-9-18(19)23(20)32-5-2/h7-13,16H,4-6,14H2,1-3H3,(H,30,31).

What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid has a molecular weight of 451.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid is sourced from PubChem (CID 67353872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).