5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione

C18H16FNO3 — CID 4200981

IUPAC5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C18H16FNO3/c1-9(2)13-8-15(10(3)6-16(13)21)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3
InChIKeyZYLKQWBXAPLUSU-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.76
Rot. Bonds2

About 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione

5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 4200981) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID4200981
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc(F)cc2C1=O
InChIInChI=1S/C18H16FNO3/c1-9(2)13-8-15(10(3)6-16(13)21)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3
InChIKeyZYLKQWBXAPLUSU-UHFFFAOYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione (CID 4200981) is 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione is Cc1cc(O)c(C(C)C)cc1N1C(=O)c2ccc(F)cc2C1=O.
What is the InChIKey of 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is ZYLKQWBXAPLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-9(2)13-8-15(10(3)6-16(13)21)20-17(22)12-5-4-11(19)7-14(12)18(20)23/h4-9,21H,1-3H3.
What are the key properties of 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione?
5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 313.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 4200981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).