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

C28H26FNO5 — CID 11854153

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1cc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C28H26FNO5/c1-17-16-20(11-12-24(17)29)19-9-6-18(7-10-19)8-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-7,9-12,16,23,25,31H,8,13-15H2,1H3,(H,34,35)
InChIKeyDNFOAVYCDZEBTD-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.48
Rot. Bonds9

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 11854153) 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-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID11854153
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1cc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C28H26FNO5/c1-17-16-20(11-12-24(17)29)19-9-6-18(7-10-19)8-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-7,9-12,16,23,25,31H,8,13-15H2,1H3,(H,34,35)
InChIKeyDNFOAVYCDZEBTD-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid (CID 11854153) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid is Cc1cc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)ccc1F.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is DNFOAVYCDZEBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-17-16-20(11-12-24(17)29)19-9-6-18(7-10-19)8-13-25(31)23(28(34)35)14-15-30-26(32)21-4-2-3-5-22(21)27(30)33/h2-7,9-12,16,23,25,31H,8,13-15H2,1H3,(H,34,35).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluoro-3-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-(4-fluoro-3-methylphenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11854153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).