(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C24H21NO5 — CID 2902796

IUPAC(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1N1C(=O)C2CC=CCC2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-15(21(26)16-9-3-2-4-10-16)30-24(29)19-13-7-8-14-20(19)25-22(27)17-11-5-6-12-18(17)23(25)28/h2-10,13-15,17-18H,11-12H2,1H3
InChIKeyYJYHXTHZKFWVIC-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.57
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 2902796) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID2902796
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccccc1N1C(=O)C2CC=CCC2C1=O)C(=O)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-15(21(26)16-9-3-2-4-10-16)30-24(29)19-13-7-8-14-20(19)25-22(27)17-11-5-6-12-18(17)23(25)28/h2-10,13-15,17-18H,11-12H2,1H3
InChIKeyYJYHXTHZKFWVIC-UHFFFAOYSA-N
XLogP3.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] benzoate
CID 2173228
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717889
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
(2-oxo-1,2-diphenylethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 3998950
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27153295
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216888
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216887
[(2R)-1-oxo-1-phenylbutan-2-yl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98183775
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124720907
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 2902796) is (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is CC(OC(=O)c1ccccc1N1C(=O)C2CC=CCC2C1=O)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is YJYHXTHZKFWVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-15(21(26)16-9-3-2-4-10-16)30-24(29)19-13-7-8-14-20(19)25-22(27)17-11-5-6-12-18(17)23(25)28/h2-10,13-15,17-18H,11-12H2,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 403.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2902796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).