tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione

C23H25NO6 — CID 168915325

IUPACtert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
SMILESCOC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C15H20O4.C8H5NO2/c1-15(2,3)19-14(17)12-7-5-6-11(10-12)8-9-13(16)18-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-7,10H,8-9H2,1-4H3;1-4H,(H,9,10,11)
InChIKeyCEGFOGSUXUASTD-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.32
Rot. Bonds4

About tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione

tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione (PubChem CID 168915325) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
PubChem CID168915325
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nametert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione
SMILESCOC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C15H20O4.C8H5NO2/c1-15(2,3)19-14(17)12-7-5-6-11(10-12)8-9-13(16)18-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-7,10H,8-9H2,1-4H3;1-4H,(H,9,10,11)
InChIKeyCEGFOGSUXUASTD-UHFFFAOYSA-N
XLogP3.32
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
tert-butyl 3-[3-(methoxyamino)-3-oxopropyl]benzoate;ethane;isoindole-1,3-dione
CID 168915418
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796
tert-butyl 3-(3-methylsulfonyloxypropyl)benzoate
CID 23158729
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione?
The IUPAC name of tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione (CID 168915325) is tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione.
What is the SMILES notation for tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione?
The canonical SMILES for tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione is COC(=O)CCc1cccc(C(=O)OC(C)(C)C)c1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione?
The InChIKey is CEGFOGSUXUASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C8H5NO2/c1-15(2,3)19-14(17)12-7-5-6-11(10-12)8-9-13(16)18-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-7,10H,8-9H2,1-4H3;1-4H,(H,9,10,11).
What are the key properties of tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione?
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione has a molecular weight of 411.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate;isoindole-1,3-dione is sourced from PubChem (CID 168915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).