5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione

C19H18FNO2 — CID 118731152

IUPAC5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H18FNO2/c1-19(2,3)13-6-9-15-16(10-13)18(23)21(17(15)22)11-12-4-7-14(20)8-5-12/h4-10H,11H2,1-3H3
InChIKeyUPKDHUDHTGGVQZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.92
Rot. Bonds2

About 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione

5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 118731152) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
PubChem CID118731152
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C19H18FNO2/c1-19(2,3)13-6-9-15-16(10-13)18(23)21(17(15)22)11-12-4-7-14(20)8-5-12/h4-10H,11H2,1-3H3
InChIKeyUPKDHUDHTGGVQZ-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione (CID 118731152) is 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione is CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is UPKDHUDHTGGVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-19(2,3)13-6-9-15-16(10-13)18(23)21(17(15)22)11-12-4-7-14(20)8-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione?
5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 311.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(4-fluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 118731152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).