5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

C15H12F3NO4 — CID 135152183

IUPAC5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(OC(F)(F)F)cc3C2)occ1O
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)23-11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2
InChIKeyMZSBKRMQLAGNEK-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.76
Rot. Bonds3

About 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135152183) has the molecular formula C15H12F3NO4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135152183
Molecular FormulaC15H12F3NO4
Molecular Weight327.26 g/mol
Exact Mass327.07
IUPAC Name5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(OC(F)(F)F)cc3C2)occ1O
InChIInChI=1S/C15H12F3NO4/c16-15(17,18)23-11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2
InChIKeyMZSBKRMQLAGNEK-UHFFFAOYSA-N
XLogP2.76
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-[(4-hydroxyphenoxy)methyl]pyran-4-one
CID 10192727
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-hydroxypyran-4-one;hydrochloride
CID 52995448
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one;N-[[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]methyl]methanesulfonamide;[4-(methanesulfonamidomethyl)cyclohexyl]methyl methanesulfonate
CID 159057783
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide
CID 178117782
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953
2-[[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]methyl]-5-hydroxypyran-4-one
CID 75372446
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one
CID 118161304

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135152183) is 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is O=c1cc(CN2Cc3ccc(OC(F)(F)F)cc3C2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is MZSBKRMQLAGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4/c16-15(17,18)23-11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2.
What are the key properties of 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 327.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135152183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).