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

C28H24F3NO5 — CID 11855187

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(33)23(27(36)37)15-16-32-25(34)21-3-1-2-4-22(21)26(32)35/h1-6,8-13,23-24,33H,7,14-16H2,(H,36,37)
InChIKeyDSXOWBZVNGLJEN-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.05
Rot. Bonds9

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 11855187) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID11855187
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(33)23(27(36)37)15-16-32-25(34)21-3-1-2-4-22(21)26(32)35/h1-6,8-13,23-24,33H,7,14-16H2,(H,36,37)
InChIKeyDSXOWBZVNGLJEN-UHFFFAOYSA-N
XLogP5.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 11855187) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is DSXOWBZVNGLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c29-28(30,31)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(33)23(27(36)37)15-16-32-25(34)21-3-1-2-4-22(21)26(32)35/h1-6,8-13,23-24,33H,7,14-16H2,(H,36,37).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 511.50 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 11855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).