(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H29NO3 — CID 7270860

IUPAC(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H29NO3/c1-16-5-14-21-22(15-16)24(28)26(23(21)27)18-8-12-20(13-9-18)29-19-10-6-17(7-11-19)25(2,3)4/h6-13,16,21-22H,5,14-15H2,1-4H3/t16-,21-,22-/m1/s1
InChIKeyDVKDIXUNHPLEDU-NPFVIJTESA-N
MW391.51 g/mol
LogP5.70
Rot. Bonds3

About (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7270860) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7270860
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H29NO3/c1-16-5-14-21-22(15-16)24(28)26(23(21)27)18-8-12-20(13-9-18)29-19-10-6-17(7-11-19)25(2,3)4/h6-13,16,21-22H,5,14-15H2,1-4H3/t16-,21-,22-/m1/s1
InChIKeyDVKDIXUNHPLEDU-NPFVIJTESA-N
XLogP5.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7270860) is (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is DVKDIXUNHPLEDU-NPFVIJTESA-N. The full InChI is InChI=1S/C25H29NO3/c1-16-5-14-21-22(15-16)24(28)26(23(21)27)18-8-12-20(13-9-18)29-19-10-6-17(7-11-19)25(2,3)4/h6-13,16,21-22H,5,14-15H2,1-4H3/t16-,21-,22-/m1/s1.
What are the key properties of (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 391.51 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7270860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).