7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C23H25BF3NO4 — CID 91339955

IUPAC7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C23H25BF3NO4/c1-14-10-17(24-31-21(2,3)22(4,5)32-24)11-16-13-28(20(29)19(14)16)12-15-6-8-18(9-7-15)30-23(25,26)27/h6-11,13,29H,12H2,1-5H3
InChIKeyZPUOMIZFKGWAHF-UHFFFAOYSA-N
MW447.26 g/mol
LogP4.90
Rot. Bonds4

About 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91339955) has the molecular formula C23H25BF3NO4 and a molecular weight of 447.26 g/mol. Its IUPAC name is 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91339955
Molecular FormulaC23H25BF3NO4
Molecular Weight447.26 g/mol
Exact Mass447.18
IUPAC Name7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C23H25BF3NO4/c1-14-10-17(24-31-21(2,3)22(4,5)32-24)11-16-13-28(20(29)19(14)16)12-15-6-8-18(9-7-15)30-23(25,26)27/h6-11,13,29H,12H2,1-5H3
InChIKeyZPUOMIZFKGWAHF-UHFFFAOYSA-N
XLogP4.90
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91034424
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90853100
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 91353191
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235
4-[[5-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carbaldehyde
CID 91146873

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91339955) is 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is ZPUOMIZFKGWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BF3NO4/c1-14-10-17(24-31-21(2,3)22(4,5)32-24)11-16-13-28(20(29)19(14)16)12-15-6-8-18(9-7-15)30-23(25,26)27/h6-11,13,29H,12H2,1-5H3.
What are the key properties of 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 447.26 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91339955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).