methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C17H13NO4 — CID 787696

IUPACmethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-17(21)12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyRVVRWHZJBHWUCT-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.27
Rot. Bonds3

About methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 787696) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID787696
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-17(21)12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
InChIKeyRVVRWHZJBHWUCT-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]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 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 787696) is methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is RVVRWHZJBHWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-17(21)12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 295.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 787696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).