methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate

C22H20N2O6 — CID 2925168

IUPACmethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C22H20N2O6/c1-29-22(28)14-4-2-5-15(10-14)23-19(25)13-7-8-17-18(11-13)21(27)24(20(17)26)12-16-6-3-9-30-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,23,25)
InChIKeyAORYCGGIRVRJDK-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate

methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (PubChem CID 2925168) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
PubChem CID2925168
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIInChI=1S/C22H20N2O6/c1-29-22(28)14-4-2-5-15(10-14)23-19(25)13-7-8-17-18(11-13)21(27)24(20(17)26)12-16-6-3-9-30-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,23,25)
InChIKeyAORYCGGIRVRJDK-UHFFFAOYSA-N
XLogP2.50
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate (CID 2925168) is methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1.
What is the InChIKey of methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The InChIKey is AORYCGGIRVRJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-29-22(28)14-4-2-5-15(10-14)23-19(25)13-7-8-17-18(11-13)21(27)24(20(17)26)12-16-6-3-9-30-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate has a molecular weight of 408.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2925168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).