[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H21NO7 — CID 1009909

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO7/c1-3-34-26(32)18-9-12-20(13-10-18)28-24(30)21-14-11-19(15-22(21)25(28)31)27(33)35-16(2)23(29)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyARTUCIMBQZXNQL-INIZCTEOSA-N
MW471.47 g/mol
LogP4.09
Rot. Bonds7

About [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1009909) has the molecular formula C27H21NO7 and a molecular weight of 471.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1009909
Molecular FormulaC27H21NO7
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO7/c1-3-34-26(32)18-9-12-20(13-10-18)28-24(30)21-14-11-19(15-22(21)25(28)31)27(33)35-16(2)23(29)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyARTUCIMBQZXNQL-INIZCTEOSA-N
XLogP4.09
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.09
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

(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2898820
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1009909) is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ARTUCIMBQZXNQL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21NO7/c1-3-34-26(32)18-9-12-20(13-10-18)28-24(30)21-14-11-19(15-22(21)25(28)31)27(33)35-16(2)23(29)17-7-5-4-6-8-17/h4-16H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1009909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).