(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

C25H25NO5 — CID 2900333

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)OC(C)C(=O)c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C25H25NO5/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)25(30)31-16(2)22(27)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3
InChIKeyXUKIWJMISQXTJO-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.04
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate

(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (PubChem CID 2900333) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
PubChem CID2900333
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
SMILESCC1CCC2C(=O)N(c3cccc(C(=O)OC(C)C(=O)c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C25H25NO5/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)25(30)31-16(2)22(27)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3
InChIKeyXUKIWJMISQXTJO-UHFFFAOYSA-N
XLogP4.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.04
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

(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 99736229
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 51447971
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281008
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
[(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
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124769672
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106322

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate (CID 2900333) is (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is CC1CCC2C(=O)N(c3cccc(C(=O)OC(C)C(=O)c4ccccc4)c3)C(=O)C2C1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
The InChIKey is XUKIWJMISQXTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-15-11-12-20-21(13-15)24(29)26(23(20)28)19-10-6-9-18(14-19)25(30)31-16(2)22(27)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate?
(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate has a molecular weight of 419.48 g/mol, XLogP of 4.04, 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) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2900333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).