(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H27NO3 — CID 11903136

IUPAC(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C25H27NO3/c1-16-6-5-7-21-22(16)24(28)26(23(21)27)18-10-14-20(15-11-18)29-19-12-8-17(9-13-19)25(2,3)4/h5-6,8-16,21-22H,7H2,1-4H3/t16-,21-,22-/m1/s1
InChIKeyYXDAVHZJKJSZKJ-NPFVIJTESA-N
MW389.50 g/mol
LogP5.48
Rot. Bonds3

About (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11903136) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11903136
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C25H27NO3/c1-16-6-5-7-21-22(16)24(28)26(23(21)27)18-10-14-20(15-11-18)29-19-12-8-17(9-13-19)25(2,3)4/h5-6,8-16,21-22H,7H2,1-4H3/t16-,21-,22-/m1/s1
InChIKeyYXDAVHZJKJSZKJ-NPFVIJTESA-N
XLogP5.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.48
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

4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
CID 1376705
(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
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
(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
(3aS,4S,7aR)-2-[4-(2,3-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98125824
(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
4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2933539
(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7270860

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11903136) is (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YXDAVHZJKJSZKJ-NPFVIJTESA-N. The full InChI is InChI=1S/C25H27NO3/c1-16-6-5-7-21-22(16)24(28)26(23(21)27)18-10-14-20(15-11-18)29-19-12-8-17(9-13-19)25(2,3)4/h5-6,8-16,21-22H,7H2,1-4H3/t16-,21-,22-/m1/s1.
What are the key properties of (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 389.50 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11903136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).