2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C20H18N2O5 — CID 1366285

IUPAC2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-20(2,3)21-16(23)11-5-4-6-13(9-11)22-17(24)14-8-7-12(19(26)27)10-15(14)18(22)25/h4-10H,1-3H3,(H,21,23)(H,26,27)
InChIKeyNXMMGKCWIKUXOJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.71
Rot. Bonds3

About 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1366285) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1366285
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C20H18N2O5/c1-20(2,3)21-16(23)11-5-4-6-13(9-11)22-17(24)14-8-7-12(19(26)27)10-15(14)18(22)25/h4-10H,1-3H3,(H,21,23)(H,26,27)
InChIKeyNXMMGKCWIKUXOJ-UHFFFAOYSA-N
XLogP2.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
CID 823524
1,3-Dioxo-2-(4-sulfamoylphenyl)isoindoline-5-carboxylic acid
CID 869630
2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 1087337
2-(4-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 728369
2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl)terephthalic acid
CID 1087336
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
2-tert-butyl-N-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 698873
3-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1217275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 1366285) is 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1.
What is the InChIKey of 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is NXMMGKCWIKUXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-20(2,3)21-16(23)11-5-4-6-13(9-11)22-17(24)14-8-7-12(19(26)27)10-15(14)18(22)25/h4-10H,1-3H3,(H,21,23)(H,26,27).
What are the key properties of 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1366285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).