(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H23NO3 — CID 1377657

IUPAC(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H23NO3/c1-14-7-12-19-20(13-14)23(26)24(22(19)25)17-8-10-18(11-9-17)27-21-6-4-5-15(2)16(21)3/h4-11,19-20H,12-13H2,1-3H3/t19-,20+/m0/s1
InChIKeyYBMWWYBARGBULY-VQTJNVASSA-N
MW361.44 g/mol
LogP4.94
Rot. Bonds3

About (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1377657) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1377657
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N(c3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H23NO3/c1-14-7-12-19-20(13-14)23(26)24(22(19)25)17-8-10-18(11-9-17)27-21-6-4-5-15(2)16(21)3/h4-11,19-20H,12-13H2,1-3H3/t19-,20+/m0/s1
InChIKeyYBMWWYBARGBULY-VQTJNVASSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aS,4S,7aR)-2-[4-(2,3-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98125824
17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2898130
(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153929
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
CID 765583
4-[4-(2,3-dimethylphenoxy)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19644858
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1377657) is (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@@H]2C(=O)N(c3ccc(Oc4cccc(C)c4C)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YBMWWYBARGBULY-VQTJNVASSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-7-12-19-20(13-14)23(26)24(22(19)25)17-8-10-18(11-9-17)27-21-6-4-5-15(2)16(21)3/h4-11,19-20H,12-13H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-(2,3-dimethylphenoxy)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1377657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).