propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate

C17H19NO6 — CID 747926

IUPACpropan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate
SMILESCC(C)OC(=O)CN1C(=O)c2ccc(C(=O)OC(C)C)cc2C1=O
InChIInChI=1S/C17H19NO6/c1-9(2)23-14(19)8-18-15(20)12-6-5-11(7-13(12)16(18)21)17(22)24-10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyUUHVWVHYHHDRLB-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.80
Rot. Bonds5

About propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate

propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate (PubChem CID 747926) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate
PubChem CID747926
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Namepropan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate
SMILESCC(C)OC(=O)CN1C(=O)c2ccc(C(=O)OC(C)C)cc2C1=O
InChIInChI=1S/C17H19NO6/c1-9(2)23-14(19)8-18-15(20)12-6-5-11(7-13(12)16(18)21)17(22)24-10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyUUHVWVHYHHDRLB-UHFFFAOYSA-N
XLogP1.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate?
The IUPAC name of propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate (CID 747926) is propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate is CC(C)OC(=O)CN1C(=O)c2ccc(C(=O)OC(C)C)cc2C1=O.
What is the InChIKey of propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate?
The InChIKey is UUHVWVHYHHDRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-9(2)23-14(19)8-18-15(20)12-6-5-11(7-13(12)16(18)21)17(22)24-10(3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate?
propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,3-dioxo-2-(2-oxo-2-propan-2-yloxyethyl)isoindole-5-carboxylate is sourced from PubChem (CID 747926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).