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

C26H22F3NO4 — CID 91032243

IUPACmethyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate
SMILESCOC(=O)Cc1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2c(O)n1C
InChIInChI=1S/C26H22F3NO4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29/h3-13,32H,14-15H2,1-2H3
InChIKeyNLWVAIWCPGGIPG-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.86
Rot. Bonds6

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

methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate (PubChem CID 91032243) has the molecular formula C26H22F3NO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate
PubChem CID91032243
Molecular FormulaC26H22F3NO4
Molecular Weight469.46 g/mol
Exact Mass469.15
IUPAC Namemethyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate
SMILESCOC(=O)Cc1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2c(O)n1C
InChIInChI=1S/C26H22F3NO4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29/h3-13,32H,14-15H2,1-2H3
InChIKeyNLWVAIWCPGGIPG-UHFFFAOYSA-N
XLogP5.86
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate (CID 91032243) is methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate is COC(=O)Cc1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2c(O)n1C.
What is the InChIKey of methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate?
The InChIKey is NLWVAIWCPGGIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29/h3-13,32H,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate?
methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate has a molecular weight of 469.46 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-2-methyl-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]isoindol-1-yl]acetate is sourced from PubChem (CID 91032243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).