[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate

C24H16INO6 — CID 126301093

IUPAC[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16INO6/c25-17-12-7-13-18(14-17)26-21(27)19(31-23(29)15-8-3-1-4-9-15)20(22(26)28)32-24(30)16-10-5-2-6-11-16/h1-14,19-20H/t19-,20-/m0/s1
InChIKeyCKNXOIOYUGTEOK-PMACEKPBSA-N
MW541.30 g/mol
LogP3.62
Rot. Bonds5

About [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate

[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126301093) has the molecular formula C24H16INO6 and a molecular weight of 541.30 g/mol. Its IUPAC name is [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126301093
Molecular FormulaC24H16INO6
Molecular Weight541.30 g/mol
Exact Mass541.00
IUPAC Name[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H16INO6/c25-17-12-7-13-18(14-17)26-21(27)19(31-23(29)15-8-3-1-4-9-15)20(22(26)28)32-24(30)16-10-5-2-6-11-16/h1-14,19-20H/t19-,20-/m0/s1
InChIKeyCKNXOIOYUGTEOK-PMACEKPBSA-N
XLogP3.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126295440
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126309214
1-(3-iodophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103500279
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
(4-iodophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126224259
[(3R,4R)-2,5-dioxo-1-phenyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxypyrrolidin-3-yl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58250486

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126301093) is [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is O=C(O[C@@H]1C(=O)N(c2cccc(I)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is CKNXOIOYUGTEOK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H16INO6/c25-17-12-7-13-18(14-17)26-21(27)19(31-23(29)15-8-3-1-4-9-15)20(22(26)28)32-24(30)16-10-5-2-6-11-16/h1-14,19-20H/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 541.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126301093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).