2-(2-hexylphenyl)isoindole-1,3-dione

C20H21NO2 — CID 10638446

IUPAC2-(2-hexylphenyl)isoindole-1,3-dione
SMILESCCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h6-9,11-14H,2-5,10H2,1H3
InChIKeyUSXHUJLIZBGCGH-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.61
Rot. Bonds6

About 2-(2-hexylphenyl)isoindole-1,3-dione

2-(2-hexylphenyl)isoindole-1,3-dione (PubChem CID 10638446) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(2-hexylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hexylphenyl)isoindole-1,3-dione
PubChem CID10638446
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-(2-hexylphenyl)isoindole-1,3-dione
SMILESCCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h6-9,11-14H,2-5,10H2,1H3
InChIKeyUSXHUJLIZBGCGH-UHFFFAOYSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.61
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

5-bromo-2-(2-propylphenyl)isoindole-1,3-dione
CID 86154964
3-[2-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 70566223
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
3-[2-(1,3-dioxoisoindol-2-yl)phenyl]-N,N-dimethylpropanamide
CID 168517550
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-hexylphenyl)isoindole-1,3-dione (CID 10638446) is 2-(2-hexylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hexylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hexylphenyl)isoindole-1,3-dione is CCCCCCc1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-hexylphenyl)isoindole-1,3-dione?
The InChIKey is USXHUJLIZBGCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h6-9,11-14H,2-5,10H2,1H3.
What are the key properties of 2-(2-hexylphenyl)isoindole-1,3-dione?
2-(2-hexylphenyl)isoindole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 10638446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).