2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid

C28H26FNO5 — CID 11854670

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C28H26FNO5/c1-17-6-10-20(16-24(17)29)19-11-7-18(8-12-19)9-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-8,10-12,16,23,25,31H,9,13-15H2,1H3,(H,34,35)
InChIKeyWZDJKIHFECPWAG-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.48
Rot. Bonds9

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 11854670) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID11854670
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C28H26FNO5/c1-17-6-10-20(16-24(17)29)19-11-7-18(8-12-19)9-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-8,10-12,16,23,25,31H,9,13-15H2,1H3,(H,34,35)
InChIKeyWZDJKIHFECPWAG-UHFFFAOYSA-N
XLogP4.48
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
3-(1,3-Dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 9839622
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-(4-ethyl-phenyl)-propionic acid
CID 102533876
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-[5-(3-Fluorophenyl)-4-hydroxypentyl]isoindole-1,3-dione
CID 135006107
Diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
CID 135031558
Ethyl 2-acetyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
CID 154714996
Ethyl 2-benzoyl-7-(1,3-dioxoisoindol-2-yl)-4-fluoroheptanoate
CID 154715443
Diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate
CID 154715563
2-[(Z)-6-fluoro-7-hydroxy-9-phenylnon-5-enyl]isoindole-1,3-dione
CID 177852659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid (CID 11854670) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid is Cc1ccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is WZDJKIHFECPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-17-6-10-20(16-24(17)29)19-11-7-18(8-12-19)9-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-8,10-12,16,23,25,31H,9,13-15H2,1H3,(H,34,35).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 475.52 g/mol, XLogP of 4.48, 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]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11854670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).