2-(6-phenylhexyl)isoindole-1,3-dione

C20H21NO2 — CID 19599919

IUPAC2-(6-phenylhexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1ccccc1
InChIInChI=1S/C20H21NO2/c22-19-17-13-7-8-14-18(17)20(23)21(19)15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2
InChIKeyIUCDQKXQBPVYLU-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.09
Rot. Bonds7

About 2-(6-phenylhexyl)isoindole-1,3-dione

2-(6-phenylhexyl)isoindole-1,3-dione (PubChem CID 19599919) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(6-phenylhexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-phenylhexyl)isoindole-1,3-dione
PubChem CID19599919
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(6-phenylhexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1ccccc1
InChIInChI=1S/C20H21NO2/c22-19-17-13-7-8-14-18(17)20(23)21(19)15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2
InChIKeyIUCDQKXQBPVYLU-UHFFFAOYSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phosmet
CID 12901
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
N-Hydroxyphthalimide
CID 10665
2-Methyl-N,N-diethylbenzamide
CID 75945
Phthalimidine
CID 10199
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
N-(2,3-Epoxypropyl)phthalimide
CID 21601
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylhexyl)isoindole-1,3-dione?
The IUPAC name of 2-(6-phenylhexyl)isoindole-1,3-dione (CID 19599919) is 2-(6-phenylhexyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-phenylhexyl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-phenylhexyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCc1ccccc1.
What is the InChIKey of 2-(6-phenylhexyl)isoindole-1,3-dione?
The InChIKey is IUCDQKXQBPVYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-19-17-13-7-8-14-18(17)20(23)21(19)15-9-2-1-4-10-16-11-5-3-6-12-16/h3,5-8,11-14H,1-2,4,9-10,15H2.
What are the key properties of 2-(6-phenylhexyl)isoindole-1,3-dione?
2-(6-phenylhexyl)isoindole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylhexyl)isoindole-1,3-dione is sourced from PubChem (CID 19599919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).