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

C26H21NO7 — CID 126299270

IUPAC[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H21NO7/c1-2-32-20-15-13-19(14-16-20)27-23(28)21(33-25(30)17-9-5-3-6-10-17)22(24(27)29)34-26(31)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3/t21-,22-/m1/s1
InChIKeyHBVRNFOUIVKJJX-FGZHOGPDSA-N
MW459.45 g/mol
LogP3.41
Rot. Bonds7

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

[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (PubChem CID 126299270) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
PubChem CID126299270
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
SMILESCCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H21NO7/c1-2-32-20-15-13-19(14-16-20)27-23(28)21(33-25(30)17-9-5-3-6-10-17)22(24(27)29)34-26(31)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3/t21-,22-/m1/s1
InChIKeyHBVRNFOUIVKJJX-FGZHOGPDSA-N
XLogP3.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126295440
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
[(3S,4S)-4-benzoyloxy-1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126301093
benzamide;1,4-diethoxybenzene
CID 162120306
(4-ethoxyphenyl)methyl benzoate
CID 91595481
[(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
[(3S,4R)-4-benzoyloxy-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126284826
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126309214

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate (CID 126299270) is [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is CCOc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
The InChIKey is HBVRNFOUIVKJJX-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H21NO7/c1-2-32-20-15-13-19(14-16-20)27-23(28)21(33-25(30)17-9-5-3-6-10-17)22(24(27)29)34-26(31)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3/t21-,22-/m1/s1.
What are the key properties of [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate?
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate has a molecular weight of 459.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 126299270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).