2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid

C26H22F3NO6 — CID 67088277

About 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid

2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid (PubChem CID 67088277) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid
• PubChem CID: 67088277
• Molecular Formula: C26H22F3NO6
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid
• SMILES: CCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1F)C2=O
• InChI: InChI=1S/C26H22F3NO6/c1-3-11-35-21-15-7-5-6-8-16(15)22(36-26(28)29)20-19(21)23(31)30(24(20)32)18-10-9-13(12-17(18)27)14(4-2)25(33)34/h5-10,12,14,26H,3-4,11H2,1-2H3,(H,33,34)
• InChIKey: RAWLPXWICSHAFK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	5.75
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-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid?

The IUPAC name of 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid (CID 67088277) is 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid.

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

The canonical SMILES for 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid is CCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)cc1F)C2=O.

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

The InChIKey is RAWLPXWICSHAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-3-11-35-21-15-7-5-6-8-16(15)22(36-26(28)29)20-19(21)23(31)30(24(20)32)18-10-9-13(12-17(18)27)14(4-2)25(33)34/h5-10,12,14,26H,3-4,11H2,1-2H3,(H,33,34).

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

2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid has a molecular weight of 501.46 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propoxybenzo[f]isoindol-2-yl]-3-fluorophenyl]butanoic acid is sourced from PubChem (CID 67088277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).