[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C24H15Cl2NO5 — CID 1340634

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H15Cl2NO5/c1-13(21(28)14-6-3-2-4-7-14)32-24(31)15-8-5-9-16(10-15)27-22(29)17-11-19(25)20(26)12-18(17)23(27)30/h2-13H,1H3/t13-/m0/s1
InChIKeyUTXIYVDCUZLURB-ZDUSSCGKSA-N
MW468.29 g/mol
LogP5.22
Rot. Bonds5

About [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 1340634) has the molecular formula C24H15Cl2NO5 and a molecular weight of 468.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID1340634
Molecular FormulaC24H15Cl2NO5
Molecular Weight468.29 g/mol
Exact Mass467.03
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1
InChIInChI=1S/C24H15Cl2NO5/c1-13(21(28)14-6-3-2-4-7-14)32-24(31)15-8-5-9-16(10-15)27-22(29)17-11-19(25)20(26)12-18(17)23(27)30/h2-13H,1H3/t13-/m0/s1
InChIKeyUTXIYVDCUZLURB-ZDUSSCGKSA-N
XLogP5.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.22
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

(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[(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
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
3-methylbutyl 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 1100338
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[(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
(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2900333
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxylate
CID 124578877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 1340634) is [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is C[C@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is UTXIYVDCUZLURB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H15Cl2NO5/c1-13(21(28)14-6-3-2-4-7-14)32-24(31)15-8-5-9-16(10-15)27-22(29)17-11-19(25)20(26)12-18(17)23(27)30/h2-13H,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 468.29 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 1340634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).