3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C29H26F3NO5 — CID 11856010

IUPAC3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCc1ccc2c(c1)C(=O)N(CCC(C(=O)O)C(O)CCc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2=O
InChIInChI=1S/C29H26F3NO5/c1-17-2-12-22-24(16-17)27(36)33(26(22)35)15-14-23(28(37)38)25(34)13-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)29(30,31)32/h2-4,6-12,16,23,25,34H,5,13-15H2,1H3,(H,37,38)
InChIKeyMYSPHMJIZWQWOM-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.36
Rot. Bonds9

About 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 11856010) has the molecular formula C29H26F3NO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID11856010
Molecular FormulaC29H26F3NO5
Molecular Weight525.52 g/mol
Exact Mass525.18
IUPAC Name3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCc1ccc2c(c1)C(=O)N(CCC(C(=O)O)C(O)CCc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2=O
InChIInChI=1S/C29H26F3NO5/c1-17-2-12-22-24(16-17)27(36)33(26(22)35)15-14-23(28(37)38)25(34)13-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)29(30,31)32/h2-4,6-12,16,23,25,34H,5,13-15H2,1H3,(H,37,38)
InChIKeyMYSPHMJIZWQWOM-UHFFFAOYSA-N
XLogP5.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.36
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 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 11856010) is 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is Cc1ccc2c(c1)C(=O)N(CCC(C(=O)O)C(O)CCc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2=O.
What is the InChIKey of 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is MYSPHMJIZWQWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO5/c1-17-2-12-22-24(16-17)27(36)33(26(22)35)15-14-23(28(37)38)25(34)13-5-18-3-6-19(7-4-18)20-8-10-21(11-9-20)29(30,31)32/h2-4,6-12,16,23,25,34H,5,13-15H2,1H3,(H,37,38).
What are the key properties of 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 525.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 11856010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).