4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid

C44H33BBrF3N2O8 — CID 158269098

IUPAC4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.O=c1c2ccc(O)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1
InChIInChI=1S/C22H14F3NO3.C15H10BrNO3.C7H9BO2/c23-22(24,25)14-3-1-13(2-4-14)20-12-26(15-5-7-16(27)8-6-15)21(29)18-10-9-17(28)11-19(18)20;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;1-6-2-4-7(5-3-6)8(9)10/h1-12,27-28H;1-8,18-19H;2-5,9-10H,1H3
InChIKeyGIUSFCIFTLVKSV-UHFFFAOYSA-N
MW865.46 g/mol
LogP7.93
Rot. Bonds4

About 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid

4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid (PubChem CID 158269098) has the molecular formula C44H33BBrF3N2O8 and a molecular weight of 865.46 g/mol. Its IUPAC name is 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid
PubChem CID158269098
Molecular FormulaC44H33BBrF3N2O8
Molecular Weight865.46 g/mol
Exact Mass864.15
IUPAC Name4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.O=c1c2ccc(O)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1
InChIInChI=1S/C22H14F3NO3.C15H10BrNO3.C7H9BO2/c23-22(24,25)14-3-1-13(2-4-14)20-12-26(15-5-7-16(27)8-6-15)21(29)18-10-9-17(28)11-19(18)20;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;1-6-2-4-7(5-3-6)8(9)10/h1-12,27-28H;1-8,18-19H;2-5,9-10H,1H3
InChIKeyGIUSFCIFTLVKSV-UHFFFAOYSA-N
XLogP7.93
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.46
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid with MolForge

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Related Compounds

CID 161442836
CID 161442836
4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane
CID 157247718
4-bromo-2-(4-fluorophenyl)-6-hydroxyisoquinolin-1-one
CID 158983207
2,4-bis(4-hydroxyphenyl)isoquinolin-1-one
CID 144586791
CID 159951195
CID 159951195
2-methoxy-4-[6-methoxy-1-oxo-4-[4-(trifluoromethyl)phenyl]isoquinolin-2-yl]benzaldehyde
CID 86683793
2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
CID 144586778
3,5-dibromo-1-(4-methylphenyl)pyridin-2-one
CID 132581866
(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
CID 159460743
6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 144586770
4-(4-bromo-6-methyl-1-oxoisoquinolin-2-yl)-2-methoxybenzaldehyde
CID 144586788
4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one
CID 159276028

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid?
The IUPAC name of 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid (CID 158269098) is 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid.
What is the SMILES notation for 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid?
The canonical SMILES for 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid is Cc1ccc(B(O)O)cc1.O=c1c2ccc(O)cc2c(-c2ccc(C(F)(F)F)cc2)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1.
What is the InChIKey of 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid?
The InChIKey is GIUSFCIFTLVKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3.C15H10BrNO3.C7H9BO2/c23-22(24,25)14-3-1-13(2-4-14)20-12-26(15-5-7-16(27)8-6-15)21(29)18-10-9-17(28)11-19(18)20;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;1-6-2-4-7(5-3-6)8(9)10/h1-12,27-28H;1-8,18-19H;2-5,9-10H,1H3.
What are the key properties of 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid?
4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid has a molecular weight of 865.46 g/mol, XLogP of 7.93, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one;6-hydroxy-2-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-one;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158269098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).