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

C18H21NO2 — CID 2732200

IUPAC5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCc1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,15-16H,3-4,10-11H2,1-2H3
InChIKeyYEDWWPGZJXAYHB-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.48
Rot. Bonds3

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

5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2732200) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2732200
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCc1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,15-16H,3-4,10-11H2,1-2H3
InChIKeyYEDWWPGZJXAYHB-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2732200) is 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCc1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YEDWWPGZJXAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-4-13-6-8-14(9-7-13)19-17(20)15-10-5-12(2)11-16(15)18(19)21/h5-9,15-16H,3-4,10-11H2,1-2H3.
What are the key properties of 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 283.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2732200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).