(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H23NO3 — CID 6552598

IUPAC(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(C)c1Oc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C23H23NO3/c1-14-6-5-9-19-20(14)23(26)24(22(19)25)17-10-12-18(13-11-17)27-21-15(2)7-4-8-16(21)3/h4-8,10-14,19-20H,9H2,1-3H3/t14-,19+,20+/m1/s1
InChIKeyBQPYTAHDNRGLSY-UAOJZALGSA-N
MW361.44 g/mol
LogP4.80
Rot. Bonds3

About (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6552598) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6552598
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cccc(C)c1Oc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C23H23NO3/c1-14-6-5-9-19-20(14)23(26)24(22(19)25)17-10-12-18(13-11-17)27-21-15(2)7-4-8-16(21)3/h4-8,10-14,19-20H,9H2,1-3H3/t14-,19+,20+/m1/s1
InChIKeyBQPYTAHDNRGLSY-UAOJZALGSA-N
XLogP4.80
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 ≤ 54.80
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

(3aS,4S,7aR)-2-[4-(2,3-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98125824
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596
(3aS,4R,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902548
(3aS,4S,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902547
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7428585
(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903399
4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
CID 1376705
(1S,2S,6R,7R)-4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900771
(3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893194
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6552598) is (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cccc(C)c1Oc1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BQPYTAHDNRGLSY-UAOJZALGSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-6-5-9-19-20(14)23(26)24(22(19)25)17-10-12-18(13-11-17)27-21-15(2)7-4-8-16(21)3/h4-8,10-14,19-20H,9H2,1-3H3/t14-,19+,20+/m1/s1.
What are the key properties of (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 361.44 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6552598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).