2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid

C25H20F3NO4 — CID 90728215

IUPAC2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid
SMILESCn1c(O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1CC(=O)O
InChIInChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,32H,13-14H2,1H3,(H,30,31)
InChIKeyWLRGLWSXUGPERM-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.78
Rot. Bonds6

About 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid

2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid (PubChem CID 90728215) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid
PubChem CID90728215
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid
SMILESCn1c(O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1CC(=O)O
InChIInChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,32H,13-14H2,1H3,(H,30,31)
InChIKeyWLRGLWSXUGPERM-UHFFFAOYSA-N
XLogP5.78
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid?
The IUPAC name of 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid (CID 90728215) is 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid is Cn1c(O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc2c1CC(=O)O.
What is the InChIKey of 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid?
The InChIKey is WLRGLWSXUGPERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-29-22(13-23(30)31)20-10-9-19(12-21(20)24(29)32)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28/h2-12,32H,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid?
2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid has a molecular weight of 455.43 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetic acid is sourced from PubChem (CID 90728215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).