1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid

C17H14FNO3 — CID 141093098

IUPAC1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
SMILESCc1cc2c(cc1C)C(C(=O)O)(c1cccc(F)c1)NC2=O
InChIInChI=1S/C17H14FNO3/c1-9-6-13-14(7-10(9)2)17(16(21)22,19-15(13)20)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyTZPYGHTXMORZGJ-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.51
Rot. Bonds2

About 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid

1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid (PubChem CID 141093098) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
PubChem CID141093098
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
SMILESCc1cc2c(cc1C)C(C(=O)O)(c1cccc(F)c1)NC2=O
InChIInChI=1S/C17H14FNO3/c1-9-6-13-14(7-10(9)2)17(16(21)22,19-15(13)20)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyTZPYGHTXMORZGJ-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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5-Fluoro-2-(2-isobutyl-3-methyl-benzoylamino)-indan-2-carboxylic acid
CID 25160669
5-Fluoro-2-[3-methyl-2-(2-methyl-propenyl)-benzoylamino]-indan-2-carboxylic acid
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5-Fluoro-2-[3-methyl-2-((E)-propenyl)-benzoylamino]-indan-2-carboxylic acid
CID 25160800
5,6-Difluoro-2-[3-methyl-2-(2-methyl-propenyl)-benzoylamino]-indan-2-carboxylic acid
CID 25160921
4,7-Difluoro-2-[3-methyl-2-(2-methyl-propenyl)-benzoylamino]-indan-2-carboxylic acid
CID 25161298
5,6-Difluoro-2-(3-methyl-2-propyl-benzoylamino)-indan-2-carboxylic acid
CID 59314127
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CID 59314129
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CID 59314187
(2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71044102
(2R)-2-[2-(carboxymethyl)-3-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-1H-isoindol-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid (CID 141093098) is 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid is Cc1cc2c(cc1C)C(C(=O)O)(c1cccc(F)c1)NC2=O.
What is the InChIKey of 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid?
The InChIKey is TZPYGHTXMORZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-9-6-13-14(7-10(9)2)17(16(21)22,19-15(13)20)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid?
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 141093098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).