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

C28H23ClF3NO5 — CID 11853896

IUPAC5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23ClF3NO5/c29-23-11-10-18(15-22(23)28(30,31)32)17-8-5-16(6-9-17)7-12-24(34)21(27(37)38)13-14-33-25(35)19-3-1-2-4-20(19)26(33)36/h1-6,8-11,15,21,24,34H,7,12-14H2,(H,37,38)
InChIKeyCMZVOLFVMONAFZ-UHFFFAOYSA-N
MW545.94 g/mol
LogP5.71
Rot. Bonds9

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

5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 11853896) has the molecular formula C28H23ClF3NO5 and a molecular weight of 545.94 g/mol. Its IUPAC name is 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID11853896
Molecular FormulaC28H23ClF3NO5
Molecular Weight545.94 g/mol
Exact Mass545.12
IUPAC Name5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23ClF3NO5/c29-23-11-10-18(15-22(23)28(30,31)32)17-8-5-16(6-9-17)7-12-24(34)21(27(37)38)13-14-33-25(35)19-3-1-2-4-20(19)26(33)36/h1-6,8-11,15,21,24,34H,7,12-14H2,(H,37,38)
InChIKeyCMZVOLFVMONAFZ-UHFFFAOYSA-N
XLogP5.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 55.71
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-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid (CID 11853896) is 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)C(O)CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is CMZVOLFVMONAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO5/c29-23-11-10-18(15-22(23)28(30,31)32)17-8-5-16(6-9-17)7-12-24(34)21(27(37)38)13-14-33-25(35)19-3-1-2-4-20(19)26(33)36/h1-6,8-11,15,21,24,34H,7,12-14H2,(H,37,38).
What are the key properties of 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid?
5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 545.94 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 11853896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).