[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C46H33NO8 — CID 126184956

IUPAC[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4ccc(C(=O)O[C@H](C(=O)c5ccc(C)cc5)c5ccccc5)cc4C3=O)c2)c2ccccc2)cc1
InChIInChI=1S/C46H33NO8/c1-28-16-20-30(21-17-28)39(48)41(32-10-5-3-6-11-32)54-45(52)34-14-9-15-36(26-34)47-43(50)37-25-24-35(27-38(37)44(47)51)46(53)55-42(33-12-7-4-8-13-33)40(49)31-22-18-29(2)19-23-31/h3-27,41-42H,1-2H3/t41-,42-/m0/s1
InChIKeyLXGQLXATGGEREQ-COCZKOEFSA-N
MW727.77 g/mol
LogP8.67
Rot. Bonds11

About [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126184956) has the molecular formula C46H33NO8 and a molecular weight of 727.77 g/mol. Its IUPAC name is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126184956
Molecular FormulaC46H33NO8
Molecular Weight727.77 g/mol
Exact Mass727.22
IUPAC Name[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4ccc(C(=O)O[C@H](C(=O)c5ccc(C)cc5)c5ccccc5)cc4C3=O)c2)c2ccccc2)cc1
InChIInChI=1S/C46H33NO8/c1-28-16-20-30(21-17-28)39(48)41(32-10-5-3-6-11-32)54-45(52)34-14-9-15-36(26-34)47-43(50)37-25-24-35(27-38(37)44(47)51)46(53)55-42(33-12-7-4-8-13-33)40(49)31-22-18-29(2)19-23-31/h3-27,41-42H,1-2H3/t41-,42-/m0/s1
InChIKeyLXGQLXATGGEREQ-COCZKOEFSA-N
XLogP8.67
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.77
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183257
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183259
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1298370
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126182693
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[2-[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185623
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126181052
benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188546
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1340634
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126189298

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126184956) is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4ccc(C(=O)O[C@H](C(=O)c5ccc(C)cc5)c5ccccc5)cc4C3=O)c2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LXGQLXATGGEREQ-COCZKOEFSA-N. The full InChI is InChI=1S/C46H33NO8/c1-28-16-20-30(21-17-28)39(48)41(32-10-5-3-6-11-32)54-45(52)34-14-9-15-36(26-34)47-43(50)37-25-24-35(27-38(37)44(47)51)46(53)55-42(33-12-7-4-8-13-33)40(49)31-22-18-29(2)19-23-31/h3-27,41-42H,1-2H3/t41-,42-/m0/s1.
What are the key properties of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 727.77 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126184956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).