5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol

C22H17BrFNO2 — CID 90700900

IUPAC5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(Br)cc2cn(Cc3ccc(Oc4cccc(F)c4)cc3)c(O)c12
InChIInChI=1S/C22H17BrFNO2/c1-14-9-17(23)10-16-13-25(22(26)21(14)16)12-15-5-7-19(8-6-15)27-20-4-2-3-18(24)11-20/h2-11,13,26H,12H2,1H3
InChIKeyAWCDAYSJSUJZOI-UHFFFAOYSA-N
MW426.29 g/mol
LogP6.40
Rot. Bonds4

About 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol

5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol (PubChem CID 90700900) has the molecular formula C22H17BrFNO2 and a molecular weight of 426.29 g/mol. Its IUPAC name is 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol.

Molecular Properties

Compound Name5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol
PubChem CID90700900
Molecular FormulaC22H17BrFNO2
Molecular Weight426.29 g/mol
Exact Mass425.04
IUPAC Name5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol
SMILESCc1cc(Br)cc2cn(Cc3ccc(Oc4cccc(F)c4)cc3)c(O)c12
InChIInChI=1S/C22H17BrFNO2/c1-14-9-17(23)10-16-13-25(22(26)21(14)16)12-15-5-7-19(8-6-15)27-20-4-2-3-18(24)11-20/h2-11,13,26H,12H2,1H3
InChIKeyAWCDAYSJSUJZOI-UHFFFAOYSA-N
XLogP6.40
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030
2-[3-[4-(4-Fluorophenoxy)phenyl]propyl]-7-iodoisoindol-1-ol
CID 90701761
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
5-(2-Fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90755250
5-bromo-2-[(1R)-1-(4-fluorophenyl)ethyl]-7-methylisoindol-1-ol
CID 90761158
7-Methyl-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90770150
2-[[4-(2,2-Difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
CID 90791787
5-Fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 90808002
2-[[4-[4-(Trifluoromethyl)phenoxy]phenyl]methyl]isoindol-1-ol
CID 90821580
5-Fluoro-7-methyl-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
CID 90823715

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The IUPAC name of 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol (CID 90700900) is 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol.
What is the SMILES notation for 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The canonical SMILES for 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol is Cc1cc(Br)cc2cn(Cc3ccc(Oc4cccc(F)c4)cc3)c(O)c12.
What is the InChIKey of 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol?
The InChIKey is AWCDAYSJSUJZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO2/c1-14-9-17(23)10-16-13-25(22(26)21(14)16)12-15-5-7-19(8-6-15)27-20-4-2-3-18(24)11-20/h2-11,13,26H,12H2,1H3.
What are the key properties of 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol?
5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol has a molecular weight of 426.29 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol is sourced from PubChem (CID 90700900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).