2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid

C28H24F3NO6 — CID 174552538

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 174552538) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid
• PubChem CID: 174552538
• Molecular Formula: C28H24F3NO6
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid
• SMILES: O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccccc2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C28H24F3NO6/c29-28(30,31)38-24-16-17(10-12-19(24)18-6-2-1-3-7-18)11-13-23(33)22(27(36)37)14-15-32-25(34)20-8-4-5-9-21(20)26(32)35/h1-10,12,16,22-23,33H,11,13-15H2,(H,36,37)
• InChIKey: XWCDAGOKTZQWKH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid?

The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid (CID 174552538) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid.

What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid?

The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccccc2)c(OC(F)(F)F)c1.

What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid?

The InChIKey is XWCDAGOKTZQWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO6/c29-28(30,31)38-24-16-17(10-12-19(24)18-6-2-1-3-7-18)11-13-23(33)22(27(36)37)14-15-32-25(34)20-8-4-5-9-21(20)26(32)35/h1-10,12,16,22-23,33H,11,13-15H2,(H,36,37).

What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid?

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 527.50 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-phenyl-3-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 174552538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).