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

C22H14INO4 — CID 126224259

IUPAC(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H14INO4/c23-16-10-8-14(9-11-16)13-28-22(27)15-4-3-5-17(12-15)24-20(25)18-6-1-2-7-19(18)21(24)26/h1-12H,13H2
InChIKeyCNCBAVBLARTZJA-UHFFFAOYSA-N
MW483.26 g/mol
LogP4.45
Rot. Bonds4

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

(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126224259) has the molecular formula C22H14INO4 and a molecular weight of 483.26 g/mol. Its IUPAC name is (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID126224259
Molecular FormulaC22H14INO4
Molecular Weight483.26 g/mol
Exact Mass483.00
IUPAC Name(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(OCc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H14INO4/c23-16-10-8-14(9-11-16)13-28-22(27)15-4-3-5-17(12-15)24-20(25)18-6-1-2-7-19(18)21(24)26/h1-12H,13H2
InChIKeyCNCBAVBLARTZJA-UHFFFAOYSA-N
XLogP4.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.26
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)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

methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599848
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
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
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55306268
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 126224259) is (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(OCc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is CNCBAVBLARTZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14INO4/c23-16-10-8-14(9-11-16)13-28-22(27)15-4-3-5-17(12-15)24-20(25)18-6-1-2-7-19(18)21(24)26/h1-12H,13H2.
What are the key properties of (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate?
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 483.26 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126224259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).