5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione

C17H10BrF3O4 — CID 162608742

IUPAC5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
SMILESCC1(O)C(=O)C2=COC(c3ccc(C(F)(F)F)cc3)=CC2=C(Br)C1=O
InChIInChI=1S/C17H10BrF3O4/c1-16(24)14(22)11-7-25-12(6-10(11)13(18)15(16)23)8-2-4-9(5-3-8)17(19,20)21/h2-7,24H,1H3
InChIKeyIHFMCMRAAZJOPT-UHFFFAOYSA-N
MW415.16 g/mol
LogP3.51
Rot. Bonds1

About 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione

5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione (PubChem CID 162608742) has the molecular formula C17H10BrF3O4 and a molecular weight of 415.16 g/mol. Its IUPAC name is 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione.

Molecular Properties

Compound Name5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
PubChem CID162608742
Molecular FormulaC17H10BrF3O4
Molecular Weight415.16 g/mol
Exact Mass413.97
IUPAC Name5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
SMILESCC1(O)C(=O)C2=COC(c3ccc(C(F)(F)F)cc3)=CC2=C(Br)C1=O
InChIInChI=1S/C17H10BrF3O4/c1-16(24)14(22)11-7-25-12(6-10(11)13(18)15(16)23)8-2-4-9(5-3-8)17(19,20)21/h2-7,24H,1H3
InChIKeyIHFMCMRAAZJOPT-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
CID 148911906
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
CID 152809621
5-methylidene-4-[4-(trifluoromethyl)phenyl]pyrrol-2-one
CID 24782363
4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide
CID 164685113
(2R)-2-(2-methylprop-2-enyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 164513778
2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121459
3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione
CID 154550091
4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370457
2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazin-4-one
CID 58610099
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione?
The IUPAC name of 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione (CID 162608742) is 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione.
What is the SMILES notation for 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione?
The canonical SMILES for 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione is CC1(O)C(=O)C2=COC(c3ccc(C(F)(F)F)cc3)=CC2=C(Br)C1=O.
What is the InChIKey of 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione?
The InChIKey is IHFMCMRAAZJOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3O4/c1-16(24)14(22)11-7-25-12(6-10(11)13(18)15(16)23)8-2-4-9(5-3-8)17(19,20)21/h2-7,24H,1H3.
What are the key properties of 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione?
5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione has a molecular weight of 415.16 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione is sourced from PubChem (CID 162608742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).