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

C28H26FNO6 — CID 11854669

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1cccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)c1F
InChIInChI=1S/C28H26FNO6/c1-36-24-8-4-7-19(25(24)29)18-12-9-17(10-13-18)11-14-23(31)22(28(34)35)15-16-30-26(32)20-5-2-3-6-21(20)27(30)33/h2-10,12-13,22-23,31H,11,14-16H2,1H3,(H,34,35)
InChIKeyXWIIRHXPJQQSPX-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.18
Rot. Bonds10

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 11854669) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID11854669
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1cccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)c1F
InChIInChI=1S/C28H26FNO6/c1-36-24-8-4-7-19(25(24)29)18-12-9-17(10-13-18)11-14-23(31)22(28(34)35)15-16-30-26(32)20-5-2-3-6-21(20)27(30)33/h2-10,12-13,22-23,31H,11,14-16H2,1H3,(H,34,35)
InChIKeyXWIIRHXPJQQSPX-UHFFFAOYSA-N
XLogP4.18
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid (CID 11854669) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid is COc1cccc(-c2ccc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)c1F.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is XWIIRHXPJQQSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO6/c1-36-24-8-4-7-19(25(24)29)18-12-9-17(10-13-18)11-14-23(31)22(28(34)35)15-16-30-26(32)20-5-2-3-6-21(20)27(30)33/h2-10,12-13,22-23,31H,11,14-16H2,1H3,(H,34,35).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 491.52 g/mol, XLogP of 4.18, 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]-5-[4-(2-fluoro-3-methoxyphenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11854669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).