methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate

C19H16FNO4 — CID 138110757

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
SMILESCCC(C(=O)OC)(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO4/c1-3-19(18(24)25-2,12-8-10-13(20)11-9-12)21-16(22)14-6-4-5-7-15(14)17(21)23/h4-11H,3H2,1-2H3
InChIKeyLSDAAXGGXQCLOJ-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.90
Rot. Bonds4

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

methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate (PubChem CID 138110757) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
PubChem CID138110757
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate
SMILESCCC(C(=O)OC)(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16FNO4/c1-3-19(18(24)25-2,12-8-10-13(20)11-9-12)21-16(22)14-6-4-5-7-15(14)17(21)23/h4-11H,3H2,1-2H3
InChIKeyLSDAAXGGXQCLOJ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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 methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate (CID 138110757) is methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate is CCC(C(=O)OC)(c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate?
The InChIKey is LSDAAXGGXQCLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-3-19(18(24)25-2,12-8-10-13(20)11-9-12)21-16(22)14-6-4-5-7-15(14)17(21)23/h4-11H,3H2,1-2H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate has a molecular weight of 341.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)butanoate is sourced from PubChem (CID 138110757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).