3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid

C21H23NO4 — CID 69070755

IUPAC3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(c1)CN(CC(C)(C)CO)C2=O
InChIInChI=1S/C21H23NO4/c1-13-4-5-15(20(25)26)9-18(13)14-6-7-17-16(8-14)10-22(19(17)24)11-21(2,3)12-23/h4-9,23H,10-12H2,1-3H3,(H,25,26)
InChIKeyXPQNHBONPSXGJN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.33
Rot. Bonds5

About 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid

3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid (PubChem CID 69070755) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
PubChem CID69070755
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(c1)CN(CC(C)(C)CO)C2=O
InChIInChI=1S/C21H23NO4/c1-13-4-5-15(20(25)26)9-18(13)14-6-7-17-16(8-14)10-22(19(17)24)11-21(2,3)12-23/h4-9,23H,10-12H2,1-3H3,(H,25,26)
InChIKeyXPQNHBONPSXGJN-UHFFFAOYSA-N
XLogP3.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320
N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
CID 15986498
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
4-methyl-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 81475809
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzoic acid
CID 146521368
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
N-cyclopropyl-3-[2-(1H-indazol-6-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
CID 15986953
4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
CID 68849546

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid (CID 69070755) is 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(c1)CN(CC(C)(C)CO)C2=O.
What is the InChIKey of 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid?
The InChIKey is XPQNHBONPSXGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-4-5-15(20(25)26)9-18(13)14-6-7-17-16(8-14)10-22(19(17)24)11-21(2,3)12-23/h4-9,23H,10-12H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid?
3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 69070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).