[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate

C30H21NO6 — CID 1297274

IUPAC[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c2ccccc2)cc1
InChIInChI=1S/C30H21NO6/c1-36-23-15-12-19(13-16-23)26(32)27(20-8-4-2-5-9-20)37-30(35)21-14-17-24-25(18-21)29(34)31(28(24)33)22-10-6-3-7-11-22/h2-18,27H,1H3/t27-/m0/s1
InChIKeyBFCVBMCJFCQTKU-MHZLTWQESA-N
MW491.50 g/mol
LogP5.28
Rot. Bonds7

About [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate

[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 1297274) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID1297274
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c2ccccc2)cc1
InChIInChI=1S/C30H21NO6/c1-36-23-15-12-19(13-16-23)26(32)27(20-8-4-2-5-9-20)37-30(35)21-14-17-24-25(18-21)29(34)31(28(24)33)22-10-6-3-7-11-22/h2-18,27H,1H3/t27-/m0/s1
InChIKeyBFCVBMCJFCQTKU-MHZLTWQESA-N
XLogP5.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1298370
[(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
[(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] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
[(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
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126182693
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983758
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 1297274) is [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate is COc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is BFCVBMCJFCQTKU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H21NO6/c1-36-23-15-12-19(13-16-23)26(32)27(20-8-4-2-5-9-20)37-30(35)21-14-17-24-25(18-21)29(34)31(28(24)33)22-10-6-3-7-11-22/h2-18,27H,1H3/t27-/m0/s1.
What are the key properties of [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate?
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 1297274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).