azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid

C21H24N2O4 — CID 173421133

IUPACazane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O.N
InChIInChI=1S/C21H21NO4.H3N/c1-11(2)13-7-5-8-14(12(3)4)18(13)22-19(23)15-9-6-10-16(21(25)26)17(15)20(22)24;/h5-12H,1-4H3,(H,25,26);1H3
InChIKeyOYVUDHFJGYHTOV-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.59
Rot. Bonds4

About azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid

azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid (PubChem CID 173421133) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid.

Molecular Properties

Compound Nameazane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
PubChem CID173421133
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameazane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O.N
InChIInChI=1S/C21H21NO4.H3N/c1-11(2)13-7-5-8-14(12(3)4)18(13)22-19(23)15-9-6-10-16(21(25)26)17(15)20(22)24;/h5-12H,1-4H3,(H,25,26);1H3
InChIKeyOYVUDHFJGYHTOV-UHFFFAOYSA-N
XLogP4.59
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid?
The IUPAC name of azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid (CID 173421133) is azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid.
What is the SMILES notation for azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid?
The canonical SMILES for azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(C(=O)O)c2C1=O.N.
What is the InChIKey of azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid?
The InChIKey is OYVUDHFJGYHTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4.H3N/c1-11(2)13-7-5-8-14(12(3)4)18(13)22-19(23)15-9-6-10-16(21(25)26)17(15)20(22)24;/h5-12H,1-4H3,(H,25,26);1H3.
What are the key properties of azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid?
azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylic acid is sourced from PubChem (CID 173421133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).