[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C29H23NO5 — CID 27153295

IUPAC[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C29H23NO5/c31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)35-29(34)21-15-17-22(18-16-21)30-27(32)23-13-7-8-14-24(23)28(30)33/h1-12,15-18,23-24,26H,13-14H2/t23-,24-,26+/m0/s1
InChIKeyOKJSPCADIGTKSD-KYPHJKQUSA-N
MW465.51 g/mol
LogP4.92
Rot. Bonds6

About [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 27153295) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID27153295
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C29H23NO5/c31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)35-29(34)21-15-17-22(18-16-21)30-27(32)23-13-7-8-14-24(23)28(30)33/h1-12,15-18,23-24,26H,13-14H2/t23-,24-,26+/m0/s1
InChIKeyOKJSPCADIGTKSD-KYPHJKQUSA-N
XLogP4.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,2-diphenylethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 3998950
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126188433
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2902796
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
CID 2173228
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
CID 4159962
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 27153295) is [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is OKJSPCADIGTKSD-KYPHJKQUSA-N. The full InChI is InChI=1S/C29H23NO5/c31-25(19-9-3-1-4-10-19)26(20-11-5-2-6-12-20)35-29(34)21-15-17-22(18-16-21)30-27(32)23-13-7-8-14-24(23)28(30)33/h1-12,15-18,23-24,26H,13-14H2/t23-,24-,26+/m0/s1.
What are the key properties of [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 27153295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).