2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid

C20H19NO4 — CID 70495321

IUPAC2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
SMILESCc1cccc(C(C)(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C20H19NO4/c1-11-7-5-10-14(20(2,3)4)16(11)21-17(22)12-8-6-9-13(19(24)25)15(12)18(21)23/h5-10H,1-4H3,(H,24,25)
InChIKeyBNASEQXQOVUHKD-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.79
Rot. Bonds2

About 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid

2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid (PubChem CID 70495321) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
PubChem CID70495321
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
SMILESCc1cccc(C(C)(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C20H19NO4/c1-11-7-5-10-14(20(2,3)4)16(11)21-17(22)12-8-6-9-13(19(24)25)15(12)18(21)23/h5-10H,1-4H3,(H,24,25)
InChIKeyBNASEQXQOVUHKD-UHFFFAOYSA-N
XLogP3.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ftaxilide
CID 71895
3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
5-[(2-Tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 1043257
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
3-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1217275
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
2-(4-Anilinophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 5214128
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697
3-{[(2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 839416

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid?
The IUPAC name of 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid (CID 70495321) is 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid?
The canonical SMILES for 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid is Cc1cccc(C(C)(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O.
What is the InChIKey of 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid?
The InChIKey is BNASEQXQOVUHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-11-7-5-10-14(20(2,3)4)16(11)21-17(22)12-8-6-9-13(19(24)25)15(12)18(21)23/h5-10H,1-4H3,(H,24,25).
What are the key properties of 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid?
2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid is sourced from PubChem (CID 70495321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).