[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C30H17ClF3NO5 — CID 126189298

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O
InChIInChI=1S/C30H17ClF3NO5/c31-23-14-12-20(30(32,33)34)16-24(23)35-27(37)21-13-11-19(15-22(21)28(35)38)29(39)40-26(18-9-5-2-6-10-18)25(36)17-7-3-1-4-8-17/h1-16,26H/t26-/m0/s1
InChIKeyRSCDQNDEPOJDKV-SANMLTNESA-N
MW563.92 g/mol
LogP6.94
Rot. Bonds6

About [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126189298) has the molecular formula C30H17ClF3NO5 and a molecular weight of 563.92 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126189298
Molecular FormulaC30H17ClF3NO5
Molecular Weight563.92 g/mol
Exact Mass563.07
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O
InChIInChI=1S/C30H17ClF3NO5/c31-23-14-12-20(30(32,33)34)16-24(23)35-27(37)21-13-11-19(15-22(21)28(35)38)29(39)40-26(18-9-5-2-6-10-18)25(36)17-7-3-1-4-8-17/h1-16,26H/t26-/m0/s1
InChIKeyRSCDQNDEPOJDKV-SANMLTNESA-N
XLogP6.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.92
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 98419618
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126182693
[(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
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126181052
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274
[(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)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1298370

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126189298) is [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RSCDQNDEPOJDKV-SANMLTNESA-N. The full InChI is InChI=1S/C30H17ClF3NO5/c31-23-14-12-20(30(32,33)34)16-24(23)35-27(37)21-13-11-19(15-22(21)28(35)38)29(39)40-26(18-9-5-2-6-10-18)25(36)17-7-3-1-4-8-17/h1-16,26H/t26-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
[(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 563.92 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126189298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).