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

C27H24FNO5 — CID 11854157

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FNO5/c28-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(30)23(27(33)34)15-16-29-25(31)21-3-1-2-4-22(21)26(29)32/h1-6,8-13,23-24,30H,7,14-16H2,(H,33,34)
InChIKeyBEMLGTOLIKFDTQ-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.17
Rot. Bonds9

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 11854157) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID11854157
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H24FNO5/c28-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(30)23(27(33)34)15-16-29-25(31)21-3-1-2-4-22(21)26(29)32/h1-6,8-13,23-24,30H,7,14-16H2,(H,33,34)
InChIKeyBEMLGTOLIKFDTQ-UHFFFAOYSA-N
XLogP4.17
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.17
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-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid (CID 11854157) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is BEMLGTOLIKFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO5/c28-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(30)23(27(33)34)15-16-29-25(31)21-3-1-2-4-22(21)26(29)32/h1-6,8-13,23-24,30H,7,14-16H2,(H,33,34).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-(4-fluorophenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 461.49 g/mol, XLogP of 4.17, 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-fluorophenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11854157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).