(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate

C16H10FNO4 — CID 806252

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C16H10FNO4/c17-13-8-4-3-7-12(13)16(21)22-9-18-14(19)10-5-1-2-6-11(10)15(18)20/h1-8H,9H2
InChIKeySAPALVTZEYPVGD-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.24
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate

(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate (PubChem CID 806252) has the molecular formula C16H10FNO4 and a molecular weight of 299.26 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate
PubChem CID806252
Molecular FormulaC16H10FNO4
Molecular Weight299.26 g/mol
Exact Mass299.06
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1F
InChIInChI=1S/C16H10FNO4/c17-13-8-4-3-7-12(13)16(21)22-9-18-14(19)10-5-1-2-6-11(10)15(18)20/h1-8H,9H2
InChIKeySAPALVTZEYPVGD-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate
CID 792579
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-Dioxoisoindolin-2-yl)methyl cyclohexanecarboxylate
CID 895881
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
MS-2764
CID 3796131
4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 747553
(2S)-5-(Benzyloxy)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-oxopentanoic acid
CID 11100670
10b-phenyl-3,4-dihydro-2H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 455110

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate (CID 806252) is (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1F.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate?
The InChIKey is SAPALVTZEYPVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO4/c17-13-8-4-3-7-12(13)16(21)22-9-18-14(19)10-5-1-2-6-11(10)15(18)20/h1-8H,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 2-fluorobenzoate has a molecular weight of 299.26 g/mol, XLogP of 2.24, 3 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)methyl 2-fluorobenzoate is sourced from PubChem (CID 806252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).