[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate

C23H24N2O5 — CID 88708156

IUPAC[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C23H24N2O5/c1-12(2)15-8-6-9-16(13(3)4)20(15)25-22(28)18-11-7-10-17(19(18)23(25)29)21(27)24-30-14(5)26/h6-13H,1-5H3,(H,24,27)
InChIKeyIZOTZSBBUISLSM-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.94
Rot. Bonds4

About [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate

[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate (PubChem CID 88708156) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate.

Molecular Properties

Compound Name[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate
PubChem CID88708156
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C23H24N2O5/c1-12(2)15-8-6-9-16(13(3)4)20(15)25-22(28)18-11-7-10-17(19(18)23(25)29)21(27)24-30-14(5)26/h6-13H,1-5H3,(H,24,27)
InChIKeyIZOTZSBBUISLSM-UHFFFAOYSA-N
XLogP3.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 94776
2,6-Dimethylphenylphthalimide
CID 73324
2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione
CID 1235479
2-[2,6-bis(propan-2-yl)phenyl]-3-sulfanylidene-2,3-dihydro-1H-isoindol-1-one
CID 10064801
N-[4-(acetylamino)phenyl]-2-(2-methylphenyl)-1,3-dioxoisoindoline-5-carboxamide
CID 1350777
2-Cyclohexyl-N-(2,6-dimethylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 24793556
4-Amino-N-(2,6-dimethylphenyl)phthalimide
CID 124031
3-Oxo-2-m-tolylisoindoline-4-carboxamide
CID 24937579
2-(4-(Dimethylamino)phenyl)-3-oxoisoindoline-4-carboxamide
CID 24937706
2-(2-hexylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 10638446
N-{3-[(isobutylamino)carbonyl]phenyl}-2-methyl-1,3-dioxo-5-isoindolinecarboxamide
CID 1288943
2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 2598918

Frequently Asked Questions

What is the IUPAC name of [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate?
The IUPAC name of [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate (CID 88708156) is [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate.
What is the SMILES notation for [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate?
The canonical SMILES for [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate is CC(=O)ONC(=O)c1cccc2c1C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate?
The InChIKey is IZOTZSBBUISLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-12(2)15-8-6-9-16(13(3)4)20(15)25-22(28)18-11-7-10-17(19(18)23(25)29)21(27)24-30-14(5)26/h6-13H,1-5H3,(H,24,27).
What are the key properties of [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate?
[[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate has a molecular weight of 408.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carbonyl]amino] acetate is sourced from PubChem (CID 88708156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).