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

C27H23F2NO5 — CID 11854420

IUPAC5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C27H23F2NO5/c28-22-7-3-6-18(24(22)29)17-11-8-16(9-12-17)10-13-23(31)21(27(34)35)14-15-30-25(32)19-4-1-2-5-20(19)26(30)33/h1-9,11-12,21,23,31H,10,13-15H2,(H,34,35)
InChIKeyOPYCPRNICLUVQC-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.31
Rot. Bonds9

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

5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 11854420) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID11854420
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C27H23F2NO5/c28-22-7-3-6-18(24(22)29)17-11-8-16(9-12-17)10-13-23(31)21(27(34)35)14-15-30-25(32)19-4-1-2-5-20(19)26(30)33/h1-9,11-12,21,23,31H,10,13-15H2,(H,34,35)
InChIKeyOPYCPRNICLUVQC-UHFFFAOYSA-N
XLogP4.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.31
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 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (CID 11854420) is 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2cccc(F)c2F)cc1.
What is the InChIKey of 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is OPYCPRNICLUVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5/c28-22-7-3-6-18(24(22)29)17-11-8-16(9-12-17)10-13-23(31)21(27(34)35)14-15-30-25(32)19-4-1-2-5-20(19)26(30)33/h1-9,11-12,21,23,31H,10,13-15H2,(H,34,35).
What are the key properties of 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 479.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11854420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).