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

C26H26FNO5 — CID 24739206

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

2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (PubChem CID 24739206) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
• PubChem CID: 24739206
• Molecular Formula: C26H26FNO5
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.18
• IUPAC Name: 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
• SMILES: CC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2
• InChI: InChI=1S/C26H26FNO5/c1-14(2)32-24-17-7-5-6-8-18(17)25(33-15(3)4)23-19(24)13-28(26(23)31)21-10-9-16(11-20(21)27)12-22(29)30/h5-11,14-15H,12-13H2,1-4H3,(H,29,30)
• InChIKey: POLYTFVQISLGOQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?

The IUPAC name of 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (CID 24739206) is 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is CC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2.

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

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

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

2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid has a molecular weight of 451.49 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 24739206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).