(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H21NO4 — CID 2292526

IUPAC(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(COc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-7-2-1-3-8-15)14-27-17-10-6-9-16(13-17)23-21(25)18-11-4-5-12-19(18)22(23)26/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyOVUAQHMDRCRIJC-OALUTQOASA-N
MW363.41 g/mol
LogP3.63
Rot. Bonds5

About (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2292526) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2292526
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(COc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-7-2-1-3-8-15)14-27-17-10-6-9-16(13-17)23-21(25)18-11-4-5-12-19(18)22(23)26/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyOVUAQHMDRCRIJC-OALUTQOASA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.63
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

(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4564131
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323187
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
(3aR,5S,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6595539
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032
(3aR,7aS)-2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 27903170
(3aR,5S,7aR)-5-methyl-2-(4-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7275841
(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98255147
(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98143368
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217725

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2292526) is (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(COc1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OVUAQHMDRCRIJC-OALUTQOASA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(15-7-2-1-3-8-15)14-27-17-10-6-9-16(13-17)23-21(25)18-11-4-5-12-19(18)22(23)26/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1.
What are the key properties of (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 363.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2292526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).