(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H21NO4 — CID 1323187

IUPAC(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C23H21NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(13-17)28-14-21(25)16-6-3-2-4-7-16/h2-10,13,19-20H,11-12,14H2,1H3/t19-,20+/m1/s1
InChIKeyXGJFPPXXODSGMM-UXHICEINSA-N
MW375.42 g/mol
LogP3.79
Rot. Bonds5

About (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1323187) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1323187
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C23H21NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(13-17)28-14-21(25)16-6-3-2-4-7-16/h2-10,13,19-20H,11-12,14H2,1H3/t19-,20+/m1/s1
InChIKeyXGJFPPXXODSGMM-UXHICEINSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4564131
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
(3aR,7aS)-2-[3-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1217725
(3aS,7aS)-2-[3-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1323110
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 4248137
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1323187) is (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccccc4)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is XGJFPPXXODSGMM-UXHICEINSA-N. The full InChI is InChI=1S/C23H21NO4/c1-15-10-11-19-20(12-15)23(27)24(22(19)26)17-8-5-9-18(13-17)28-14-21(25)16-6-3-2-4-7-16/h2-10,13,19-20H,11-12,14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 375.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1323187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).