7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione

C20H17F3INO3 — CID 148911906

IUPAC7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
SMILESCCCN1C=C2C(=O)C(C)(O)C(=O)C(I)=C2C=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3INO3/c1-3-8-25-10-14-13(16(24)18(27)19(2,28)17(14)26)9-15(25)11-4-6-12(7-5-11)20(21,22)23/h4-7,9-10,28H,3,8H2,1-2H3
InChIKeyPIUKCTHRVPUAAZ-UHFFFAOYSA-N
MW503.26 g/mol
LogP4.25
Rot. Bonds3

About 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione

7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione (PubChem CID 148911906) has the molecular formula C20H17F3INO3 and a molecular weight of 503.26 g/mol. Its IUPAC name is 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione.

Molecular Properties

Compound Name7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
PubChem CID148911906
Molecular FormulaC20H17F3INO3
Molecular Weight503.26 g/mol
Exact Mass503.02
IUPAC Name7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
SMILESCCCN1C=C2C(=O)C(C)(O)C(=O)C(I)=C2C=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3INO3/c1-3-8-25-10-14-13(16(24)18(27)19(2,28)17(14)26)9-15(25)11-4-6-12(7-5-11)20(21,22)23/h4-7,9-10,28H,3,8H2,1-2H3
InChIKeyPIUKCTHRVPUAAZ-UHFFFAOYSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 54.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-7-methyl-2-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione
CID 152809621
5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
CID 162608742
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
1-propyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671676
1-(2-propylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 114972242
ethyl 5-iodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 135222439
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416633
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121459
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
4-hydroxy-5-methyl-2,3-diphenyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 142808679

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The IUPAC name of 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione (CID 148911906) is 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione.
What is the SMILES notation for 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The canonical SMILES for 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione is CCCN1C=C2C(=O)C(C)(O)C(=O)C(I)=C2C=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
The InChIKey is PIUKCTHRVPUAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3INO3/c1-3-8-25-10-14-13(16(24)18(27)19(2,28)17(14)26)9-15(25)11-4-6-12(7-5-11)20(21,22)23/h4-7,9-10,28H,3,8H2,1-2H3.
What are the key properties of 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione?
7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione has a molecular weight of 503.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-iodo-7-methyl-2-propyl-3-[4-(trifluoromethyl)phenyl]isoquinoline-6,8-dione is sourced from PubChem (CID 148911906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).