phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C29H25NO5 — CID 92543039

IUPACphenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C29H25NO5/c31-26(20-10-5-2-6-11-20)18-35-29(34)22-12-7-13-23(16-22)30-27(32)24-15-14-21(17-25(24)28(30)33)19-8-3-1-4-9-19/h1-13,16,21,24-25H,14-15,17-18H2/t21-,24-,25-/m1/s1
InChIKeyZFCSJNQKJMSEKJ-NQHRYMMQSA-N
MW467.52 g/mol
LogP4.80
Rot. Bonds6

About phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 92543039) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Namephenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID92543039
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Namephenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C29H25NO5/c31-26(20-10-5-2-6-11-20)18-35-29(34)22-12-7-13-23(16-22)30-27(32)24-15-14-21(17-25(24)28(30)33)19-8-3-1-4-9-19/h1-13,16,21,24-25H,14-15,17-18H2/t21-,24-,25-/m1/s1
InChIKeyZFCSJNQKJMSEKJ-NQHRYMMQSA-N
XLogP4.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.80
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

[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3aS,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 100808337
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281021
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98214399
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4680543
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 99691617
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98183299
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 4265830
phenacyl 3-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98164798
phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6567336
decyl 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98324049
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98339261

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 92543039) is phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1)c1ccccc1.
What is the InChIKey of phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is ZFCSJNQKJMSEKJ-NQHRYMMQSA-N. The full InChI is InChI=1S/C29H25NO5/c31-26(20-10-5-2-6-11-20)18-35-29(34)22-12-7-13-23(16-22)30-27(32)24-15-14-21(17-25(24)28(30)33)19-8-3-1-4-9-19/h1-13,16,21,24-25H,14-15,17-18H2/t21-,24-,25-/m1/s1.
What are the key properties of phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 467.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 92543039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).