[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate

C24H19NO4 — CID 10981904

IUPAC[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
SMILESC[C@@H]([C@@H](OC(=O)c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4/c1-16(25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)29-24(28)18-12-6-3-7-13-18/h2-16,21H,1H3/t16-,21+/m0/s1
InChIKeyDIBICCHJUGIKCS-HRAATJIYSA-N
MW385.42 g/mol
LogP4.27
Rot. Bonds5

About [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate

[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate (PubChem CID 10981904) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
PubChem CID10981904
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
SMILESC[C@@H]([C@@H](OC(=O)c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4/c1-16(25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)29-24(28)18-12-6-3-7-13-18/h2-16,21H,1H3/t16-,21+/m0/s1
InChIKeyDIBICCHJUGIKCS-HRAATJIYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1S)-2-oxo-1,2-diphenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926233
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate?
The IUPAC name of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate (CID 10981904) is [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate?
The canonical SMILES for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate is C[C@@H]([C@@H](OC(=O)c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate?
The InChIKey is DIBICCHJUGIKCS-HRAATJIYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-16(25-22(26)19-14-8-9-15-20(19)23(25)27)21(17-10-4-2-5-11-17)29-24(28)18-12-6-3-7-13-18/h2-16,21H,1H3/t16-,21+/m0/s1.
What are the key properties of [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate?
[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate is sourced from PubChem (CID 10981904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).