(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16FNO5 — CID 2901036

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C24H16FNO5/c1-14(21(27)15-5-3-2-4-6-15)31-24(30)16-7-12-19-20(13-16)23(29)26(22(19)28)18-10-8-17(25)9-11-18/h2-14H,1H3
InChIKeyHJZFBGQUCFIMRM-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.05
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2901036) has the molecular formula C24H16FNO5 and a molecular weight of 417.39 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2901036
Molecular FormulaC24H16FNO5
Molecular Weight417.39 g/mol
Exact Mass417.10
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)C(=O)c1ccccc1
InChIInChI=1S/C24H16FNO5/c1-14(21(27)15-5-3-2-4-6-15)31-24(30)16-7-12-19-20(13-16)23(29)26(22(19)28)18-10-8-17(25)9-11-18/h2-14H,1H3
InChIKeyHJZFBGQUCFIMRM-UHFFFAOYSA-N
XLogP4.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2901036) is (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HJZFBGQUCFIMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO5/c1-14(21(27)15-5-3-2-4-6-15)31-24(30)16-7-12-19-20(13-16)23(29)26(22(19)28)18-10-8-17(25)9-11-18/h2-14H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2901036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).