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

C24H25NO3 — CID 2905638

IUPAC2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)16-8-12-18(13-9-16)28-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(25)27/h4-5,8-15,20-21H,6-7H2,1-3H3
InChIKeyZLTNRLFXWAVULJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.23
Rot. Bonds3

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

2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2905638) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2905638
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1
InChIInChI=1S/C24H25NO3/c1-24(2,3)16-8-12-18(13-9-16)28-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(25)27/h4-5,8-15,20-21H,6-7H2,1-3H3
InChIKeyZLTNRLFXWAVULJ-UHFFFAOYSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.23
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'}

Analyze 2-[4-(4-tert-butylphenoxy)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2905638) is 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)(C)c1ccc(Oc2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZLTNRLFXWAVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-24(2,3)16-8-12-18(13-9-16)28-19-14-10-17(11-15-19)25-22(26)20-6-4-5-7-21(20)23(25)27/h4-5,8-15,20-21H,6-7H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 375.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2905638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).