2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H18ClNO2 — CID 2732202

IUPAC2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(CCc3ccc(Cl)cc3)C(=O)C2C1
InChIInChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3
InChIKeyIBBHTXSCABFRFA-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.22
Rot. Bonds3

About 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2732202) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2732202
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(CCc3ccc(Cl)cc3)C(=O)C2C1
InChIInChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3
InChIKeyIBBHTXSCABFRFA-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.22
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 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2732202) is 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(CCc3ccc(Cl)cc3)C(=O)C2C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IBBHTXSCABFRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-2-7-14-15(10-11)17(21)19(16(14)20)9-8-12-3-5-13(18)6-4-12/h2-6,14-15H,7-10H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 303.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2732202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).