1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid

C21H21NO4 — CID 70493545

IUPAC1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid
SMILESCCCc1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C21H21NO4/c1-4-7-13-8-5-9-14(12(2)3)18(13)22-19(23)15-10-6-11-16(21(25)26)17(15)20(22)24/h5-6,8-12H,4,7H2,1-3H3,(H,25,26)
InChIKeyNRWNLRSHZVUYHH-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.26
Rot. Bonds5

About 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid

1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid (PubChem CID 70493545) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid
PubChem CID70493545
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid
SMILESCCCc1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C21H21NO4/c1-4-7-13-8-5-9-14(12(2)3)18(13)22-19(23)15-10-6-11-16(21(25)26)17(15)20(22)24/h5-6,8-12H,4,7H2,1-3H3,(H,25,26)
InChIKeyNRWNLRSHZVUYHH-UHFFFAOYSA-N
XLogP4.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.26
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

azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
CID 173421133
tetradecyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
CID 70493247
[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate
CID 88708156
2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
CID 70492594
2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxo-N-piperidin-1-ylisoindole-4-carboxamide
CID 70493855
2-(2,6-diethylphenyl)-N-ethyl-1,3-dioxoisoindole-4-carboxamide
CID 70495171
(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
CID 70494789
2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
CID 70495321
1,2-di(propan-2-yl)-3-propylbenzene;hydrogen peroxide
CID 172751409
ethyl N-[2-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,3-dioxoisoindol-4-yl]carbamate
CID 70493369
3-(2,3-dioxo-7-propylindol-1-yl)propanoic acid
CID 84638541
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid (CID 70493545) is 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid is CCCc1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O.
What is the InChIKey of 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid?
The InChIKey is NRWNLRSHZVUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-7-13-8-5-9-14(12(2)3)18(13)22-19(23)15-10-6-11-16(21(25)26)17(15)20(22)24/h5-6,8-12H,4,7H2,1-3H3,(H,25,26).
What are the key properties of 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid?
1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2-propan-2-yl-6-propylphenyl)isoindole-4-carboxylic acid is sourced from PubChem (CID 70493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).