2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid

C24H20F3NO5 — CID 123265438

About 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid

2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid (PubChem CID 123265438) has the molecular formula C24H20F3NO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid
• PubChem CID: 123265438
• Molecular Formula: C24H20F3NO5
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.13
• IUPAC Name: 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid
• SMILES: CC(C)Oc1c2ccccc2c(OC(F)F)c2cn(-c3ccc(CC(=O)O)c(F)c3)c(O)c12
• InChI: InChI=1S/C24H20F3NO5/c1-12(2)32-22-16-6-4-3-5-15(16)21(33-24(26)27)17-11-28(23(31)20(17)22)14-8-7-13(9-19(29)30)18(25)10-14/h3-8,10-12,24,31H,9H2,1-2H3,(H,29,30)
• InChIKey: BADXSELMJZYOHA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid?

The IUPAC name of 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid (CID 123265438) is 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid.

What is the SMILES notation for 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid?

The canonical SMILES for 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid is CC(C)Oc1c2ccccc2c(OC(F)F)c2cn(-c3ccc(CC(=O)O)c(F)c3)c(O)c12.

What is the InChIKey of 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid?

The InChIKey is BADXSELMJZYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO5/c1-12(2)32-22-16-6-4-3-5-15(16)21(33-24(26)27)17-11-28(23(31)20(17)22)14-8-7-13(9-19(29)30)18(25)10-14/h3-8,10-12,24,31H,9H2,1-2H3,(H,29,30).

What are the key properties of 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid?

2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid has a molecular weight of 459.42 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-(difluoromethoxy)-3-hydroxy-4-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 123265438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).