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

C25H19NO6 — CID 126313618

IUPAC[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCc1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C25H19NO6/c1-16-9-8-14-19(15-16)26-22(27)20(31-24(29)17-10-4-2-5-11-17)21(23(26)28)32-25(30)18-12-6-3-7-13-18/h2-15,20-21H,1H3/t20-,21+
InChIKeyUYYZNPCRGPYQMB-OYRHEFFESA-N
MW429.43 g/mol
LogP3.32
Rot. Bonds5

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

[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126313618) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126313618
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCc1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1
InChIInChI=1S/C25H19NO6/c1-16-9-8-14-19(15-16)26-22(27)20(31-24(29)17-10-4-2-5-11-17)21(23(26)28)32-25(30)18-12-6-3-7-13-18/h2-15,20-21H,1H3/t20-,21+
InChIKeyUYYZNPCRGPYQMB-OYRHEFFESA-N
XLogP3.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126301093
[(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
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126313618) is [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is Cc1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)c1.
What is the InChIKey of [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is UYYZNPCRGPYQMB-OYRHEFFESA-N. The full InChI is InChI=1S/C25H19NO6/c1-16-9-8-14-19(15-16)26-22(27)20(31-24(29)17-10-4-2-5-11-17)21(23(26)28)32-25(30)18-12-6-3-7-13-18/h2-15,20-21H,1H3/t20-,21+.
What are the key properties of [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 429.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).