(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H21NO3 — CID 92543020

IUPAC(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-25-17-10-8-16(9-11-17)22-20(23)18-12-7-15(13-19(18)21(22)24)14-5-3-2-4-6-14/h2-6,8-11,15,18-19H,7,12-13H2,1H3/t15-,18-,19+/m1/s1
InChIKeyUVAJLBOGWSTGNS-LZQZEXGQSA-N
MW335.40 g/mol
LogP3.77
Rot. Bonds3

About (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92543020) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92543020
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-25-17-10-8-16(9-11-17)22-20(23)18-12-7-15(13-19(18)21(22)24)14-5-3-2-4-6-14/h2-6,8-11,15,18-19H,7,12-13H2,1H3/t15-,18-,19+/m1/s1
InChIKeyUVAJLBOGWSTGNS-LZQZEXGQSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3344966
2-(4-hydroxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 59164706
(3aR,5R,7aR)-2-(4-fluorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92539798
2-(4-iodophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 19644855
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3aR,5R,7aS)-2-(4-methoxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7071405
(3aS,5R,7aR)-2-(2-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11894363
[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-methoxyphenyl)-2-oxoethyl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98106707
[(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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92543020) is (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1.
What is the InChIKey of (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UVAJLBOGWSTGNS-LZQZEXGQSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-17-10-8-16(9-11-17)22-20(23)18-12-7-15(13-19(18)21(22)24)14-5-3-2-4-6-14/h2-6,8-11,15,18-19H,7,12-13H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-(4-methoxyphenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92543020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).