[(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

C48H37NO8 — CID 126185623

IUPAC[(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
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)C3=O)c2ccccc2)cc1C
InChIInChI=1S/C48H37NO8/c1-28-19-21-34(25-30(28)3)41(50)43(32-13-7-5-8-14-32)56-47(54)36-23-24-37-39(27-36)46(53)49(45(37)52)40-18-12-11-17-38(40)48(55)57-44(33-15-9-6-10-16-33)42(51)35-22-20-29(2)31(4)26-35/h5-27,43-44H,1-4H3/t43-,44-/m1/s1
InChIKeyOVWXCFOWNUKCIH-NDOUMJCMSA-N
MW755.82 g/mol
LogP9.28
Rot. Bonds11

About [(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

[(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 (PubChem CID 126185623) has the molecular formula C48H37NO8 and a molecular weight of 755.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126185623
Molecular FormulaC48H37NO8
Molecular Weight755.82 g/mol
Exact Mass755.25
IUPAC Name[(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
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)C3=O)c2ccccc2)cc1C
InChIInChI=1S/C48H37NO8/c1-28-19-21-34(25-30(28)3)41(50)43(32-13-7-5-8-14-32)56-47(54)36-23-24-37-39(27-36)46(53)49(45(37)52)40-18-12-11-17-38(40)48(55)57-44(33-15-9-6-10-16-33)42(51)35-22-20-29(2)31(4)26-35/h5-27,43-44H,1-4H3/t43-,44-/m1/s1
InChIKeyOVWXCFOWNUKCIH-NDOUMJCMSA-N
XLogP9.28
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.82
LogP ≤ 59.28
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

[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126181052
[(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
benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188546
[(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
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126189298
[(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-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 887617

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)C3=O)c2ccccc2)cc1C.
What is the InChIKey of [(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?
The InChIKey is OVWXCFOWNUKCIH-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H37NO8/c1-28-19-21-34(25-30(28)3)41(50)43(32-13-7-5-8-14-32)56-47(54)36-23-24-37-39(27-36)46(53)49(45(37)52)40-18-12-11-17-38(40)48(55)57-44(33-15-9-6-10-16-33)42(51)35-22-20-29(2)31(4)26-35/h5-27,43-44H,1-4H3/t43-,44-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 755.82 g/mol, XLogP of 9.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126185623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).