4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid

C19H17NO4 — CID 1211700

IUPAC4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C19H17NO4/c1-19(2,3)12-6-9-14-15(10-12)17(22)20(16(14)21)13-7-4-11(5-8-13)18(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyQIZDHZMUNRZKRJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.48
Rot. Bonds2

About 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid

4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 1211700) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID1211700
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C19H17NO4/c1-19(2,3)12-6-9-14-15(10-12)17(22)20(16(14)21)13-7-4-11(5-8-13)18(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyQIZDHZMUNRZKRJ-UHFFFAOYSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.48
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

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
3-tert-butyl-5-[5-[2-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 144909708
2-[6-(5-carboxy-1,3-dioxoisoindol-2-yl)-9-methylcarbazol-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101082392
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
CID 2738103
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
CID 126699479
N,N-dimethylformamide;4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 139070471

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid (CID 1211700) is 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid is CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is QIZDHZMUNRZKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-19(2,3)12-6-9-14-15(10-12)17(22)20(16(14)21)13-7-4-11(5-8-13)18(23)24/h4-10H,1-3H3,(H,23,24).
What are the key properties of 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid?
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 1211700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).