3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate

C18H14FNO4 — CID 31981087

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO4/c19-13-8-6-12(7-9-13)18(23)24-11-3-10-20-16(21)14-4-1-2-5-15(14)17(20)22/h1-2,4-9H,3,10-11H2
InChIKeyOIJCDJPGQMTOSM-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.67
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate

3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate (PubChem CID 31981087) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
PubChem CID31981087
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO4/c19-13-8-6-12(7-9-13)18(23)24-11-3-10-20-16(21)14-4-1-2-5-15(14)17(20)22/h1-2,4-9H,3,10-11H2
InChIKeyOIJCDJPGQMTOSM-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646113
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate (CID 31981087) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate is O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate?
The InChIKey is OIJCDJPGQMTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c19-13-8-6-12(7-9-13)18(23)24-11-3-10-20-16(21)14-4-1-2-5-15(14)17(20)22/h1-2,4-9H,3,10-11H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate has a molecular weight of 327.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate is sourced from PubChem (CID 31981087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).