5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H19NO3 — CID 3098059

IUPAC5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H19NO3/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3
InChIKeyKMFCGRFHIFHIHO-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.32
Rot. Bonds3

About 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3098059) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3098059
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)C2C1
InChIInChI=1S/C21H19NO3/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3
InChIKeyKMFCGRFHIFHIHO-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3098059) is 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KMFCGRFHIFHIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-7-12-18-19(13-14)21(24)22(20(18)23)15-8-10-17(11-9-15)25-16-5-3-2-4-6-16/h2-11,18-19H,12-13H2,1H3.
What are the key properties of 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 333.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3098059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).