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

C28H24F3NO5 — CID 11853893

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)20-5-3-4-19(16-20)18-11-8-17(9-12-18)10-13-24(33)23(27(36)37)14-15-32-25(34)21-6-1-2-7-22(21)26(32)35/h1-9,11-12,16,23-24,33H,10,13-15H2,(H,36,37)
InChIKeyAUHGTVXCDBYAMF-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.05
Rot. Bonds9

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 11853893) 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-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID11853893
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)20-5-3-4-19(16-20)18-11-8-17(9-12-18)10-13-24(33)23(27(36)37)14-15-32-25(34)21-6-1-2-7-22(21)26(32)35/h1-9,11-12,16,23-24,33H,10,13-15H2,(H,36,37)
InChIKeyAUHGTVXCDBYAMF-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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Related Compounds

4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
(1R,2R)-2-(Naphthalene-2,3-dicarboximido)cyclohexanecarboxylic Acid
CID 44629756
(1S,2S)-2-(Naphthalene-2,3-dicarboximido)cyclohexanecarboxylic Acid
CID 44629757
3-(1,3-Dioxoisoindol-2-yl)-3-(4-phenylphenyl)propanoic acid
CID 145949908
3-(4-Fluorophenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 145952917
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-(4-phenylphenyl)propanoic acid
CID 145974312
2-[4-(1-Adamantyl)-3,3-difluoro-2-hydroxy-4-oxobutyl]isoindole-1,3-dione
CID 145983620
2-{3-[4-(2,2,2-Trifluoro-1-hydroxy-ethyl)-phenyl]-propyl}-isoindole-1,3-dione
CID 69250164
2-[5-(3-Fluorophenyl)-4-hydroxypentyl]isoindole-1,3-dione
CID 135006107
Ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
CID 154715443
5-[4-[4-Chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 11853896
5-[4-(2,5-Difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
CID 11853897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 11853893) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is AUHGTVXCDBYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c29-28(30,31)20-5-3-4-19(16-20)18-11-8-17(9-12-18)10-13-24(33)23(27(36)37)14-15-32-25(34)21-6-1-2-7-22(21)26(32)35/h1-9,11-12,16,23-24,33H,10,13-15H2,(H,36,37).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxy-5-[4-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 11853893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).