2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid

C16H11ClFNO3 — CID 4715143

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid
SMILESC1C2=C(C(=CC=C2)C(=O)O)C(=O)N1CC3=C(C=CC=C3Cl)F
InChIInChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)
InChIKeyFOKWRONEBQFTDW-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.70
Rot. Bonds3

About 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid

2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (PubChem CID 4715143) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
PubChem CID4715143
Molecular FormulaC16H11ClFNO3
Molecular Weight319.71 g/mol
Exact Mass319.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid
SMILESC1C2=C(C(=CC=C2)C(=O)O)C(=O)N1CC3=C(C=CC=C3Cl)F
InChIInChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22)
InChIKeyFOKWRONEBQFTDW-UHFFFAOYSA-N
XLogP2.70
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity461

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
4-Chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid
CID 66799514
2-Benzyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 744607
2-Cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 783733
2-[(2-chlorophenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 5307375
2-Methyl-3-oxoisoindoline-4-carboxylic acid
CID 1084844
[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate
CID 5307599
2-Cyclopentyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 4715429
1-Allyl-2-(4-chloro-phenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 4618006
2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-3-hydroxyisoindolinone
CID 51349563
3-(4-Chlorophenyl)-3-hydroxy-2-phenethylisoindolin-1-one
CID 51349836
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 4882141

Frequently Asked Questions

What is the IUPAC name of 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid?
The IUPAC name of 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (CID 4715143) is 2-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid?
The canonical SMILES for 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid is C1C2=C(C(=CC=C2)C(=O)O)C(=O)N1CC3=C(C=CC=C3Cl)F.
What is the InChIKey of 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid?
The InChIKey is FOKWRONEBQFTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c17-12-5-2-6-13(18)11(12)8-19-7-9-3-1-4-10(16(21)22)14(9)15(19)20/h1-6H,7-8H2,(H,21,22).
What are the key properties of 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid?
2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid has a molecular weight of 319.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid is sourced from PubChem (CID 4715143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).