diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate

C20H24FNO6 — CID 154715563

IUPACdiethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C20H24FNO6/c1-3-27-19(25)16(20(26)28-4-2)12-13(21)8-7-11-22-17(23)14-9-5-6-10-15(14)18(22)24/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3
InChIKeyRIBUPWCJZZXZPW-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.53
Rot. Bonds10

About diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate

diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate (PubChem CID 154715563) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate
PubChem CID154715563
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Namediethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate
SMILESCCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C20H24FNO6/c1-3-27-19(25)16(20(26)28-4-2)12-13(21)8-7-11-22-17(23)14-9-5-6-10-15(14)18(22)24/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3
InChIKeyRIBUPWCJZZXZPW-UHFFFAOYSA-N
XLogP2.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate?
The IUPAC name of diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate (CID 154715563) is diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate?
The canonical SMILES for diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate is CCOC(=O)C(CC(F)CCCN1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate?
The InChIKey is RIBUPWCJZZXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO6/c1-3-27-19(25)16(20(26)28-4-2)12-13(21)8-7-11-22-17(23)14-9-5-6-10-15(14)18(22)24/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate?
diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate has a molecular weight of 393.41 g/mol, XLogP of 2.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-(1,3-dioxoisoindol-2-yl)-2-fluoropentyl]propanedioate is sourced from PubChem (CID 154715563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).