2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione

C19H21NO3 — CID 155535730

IUPAC2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C19H21NO3/c1-3-4-5-6-10-20-18(21)15-11-13-8-7-9-17(23-2)14(13)12-16(15)19(20)22/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyZJHUPEZIBOPKAA-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.02
Rot. Bonds6

About 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione

2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155535730) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155535730
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C19H21NO3/c1-3-4-5-6-10-20-18(21)15-11-13-8-7-9-17(23-2)14(13)12-16(15)19(20)22/h7-9,11-12H,3-6,10H2,1-2H3
InChIKeyZJHUPEZIBOPKAA-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione (CID 155535730) is 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione is CCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O.
What is the InChIKey of 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is ZJHUPEZIBOPKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-4-5-6-10-20-18(21)15-11-13-8-7-9-17(23-2)14(13)12-16(15)19(20)22/h7-9,11-12H,3-6,10H2,1-2H3.
What are the key properties of 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione?
2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155535730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).