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

C24H17NO6 — CID 42980004

IUPACmethyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C24H17NO6/c1-30-23(28)16-7-4-6-15(12-16)14-31-24(29)17-8-5-9-18(13-17)25-21(26)19-10-2-3-11-20(19)22(25)27/h2-13H,14H2,1H3
InChIKeyPBLDUDDJOOZXSL-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.63
Rot. Bonds5

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

methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate (PubChem CID 42980004) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
PubChem CID42980004
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Namemethyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C24H17NO6/c1-30-23(28)16-7-4-6-15(12-16)14-31-24(29)17-8-5-9-18(13-17)25-21(26)19-10-2-3-11-20(19)22(25)27/h2-13H,14H2,1H3
InChIKeyPBLDUDDJOOZXSL-UHFFFAOYSA-N
XLogP3.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate 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

(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
methyl 3-[3-(3-methoxycarbonylphenyl)-2-methylidene-4,5-dioxoimidazolidin-1-yl]benzoate
CID 21401471
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 46814187
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
3-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17171662
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate (CID 42980004) is methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate?
The InChIKey is PBLDUDDJOOZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-30-23(28)16-7-4-6-15(12-16)14-31-24(29)17-8-5-9-18(13-17)25-21(26)19-10-2-3-11-20(19)22(25)27/h2-13H,14H2,1H3.
What are the key properties of methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate?
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate has a molecular weight of 415.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate is sourced from PubChem (CID 42980004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).