(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate

C19H16FNO4 — CID 165437915

IUPAC(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate
SMILESCC(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO4/c1-11(13-7-9-14(20)10-8-13)12(2)19(24)25-21-17(22)15-5-3-4-6-16(15)18(21)23/h3-12H,1-2H3
InChIKeyPNWQLEUMRDQYOC-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.32
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate

(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate (PubChem CID 165437915) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate
PubChem CID165437915
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate
SMILESCC(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)c1ccc(F)cc1
InChIInChI=1S/C19H16FNO4/c1-11(13-7-9-14(20)10-8-13)12(2)19(24)25-21-17(22)15-5-3-4-6-16(15)18(21)23/h3-12H,1-2H3
InChIKeyPNWQLEUMRDQYOC-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate (CID 165437915) is (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate is CC(C(=O)ON1C(=O)c2ccccc2C1=O)C(C)c1ccc(F)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate?
The InChIKey is PNWQLEUMRDQYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-11(13-7-9-14(20)10-8-13)12(2)19(24)25-21-17(22)15-5-3-4-6-16(15)18(21)23/h3-12H,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate?
(1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate has a molecular weight of 341.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3-(4-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 165437915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).