2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

C26H26FNO5 — CID 24739362

About 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid

2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 24739362) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
• PubChem CID: 24739362
• Molecular Formula: C26H26FNO5
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
• SMILES: CCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
• InChI: InChI=1S/C26H26FNO5/c1-3-11-32-24-18-7-5-6-8-19(18)25(33-12-4-2)23-20(24)15-28(26(23)31)17-10-9-16(13-22(29)30)21(27)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,29,30)
• InChIKey: RMDVOKYXPPQAJS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?

The IUPAC name of 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid (CID 24739362) is 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid.

What is the SMILES notation for 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?

The canonical SMILES for 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is CCCOc1c2c(c(OCCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2.

What is the InChIKey of 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?

The InChIKey is RMDVOKYXPPQAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-3-11-32-24-18-7-5-6-8-19(18)25(33-12-4-2)23-20(24)15-28(26(23)31)17-10-9-16(13-22(29)30)21(27)14-17/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,29,30).

What are the key properties of 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid?

2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 451.49 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 24739362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).