5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione

C18H19NO3 — CID 148582670

IUPAC5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione
SMILESCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C18H19NO3/c1-3-4-5-9-19-17(20)14-10-12-7-6-8-16(22-2)13(12)11-15(14)18(19)21/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyMZAVKZMDFJXDLM-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.63
Rot. Bonds5

About 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione

5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione (PubChem CID 148582670) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione
PubChem CID148582670
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione
SMILESCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C18H19NO3/c1-3-4-5-9-19-17(20)14-10-12-7-6-8-16(22-2)13(12)11-15(14)18(19)21/h6-8,10-11H,3-5,9H2,1-2H3
InChIKeyMZAVKZMDFJXDLM-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.63
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 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione (CID 148582670) is 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione is CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O.
What is the InChIKey of 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione?
The InChIKey is MZAVKZMDFJXDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-4-5-9-19-17(20)14-10-12-7-6-8-16(22-2)13(12)11-15(14)18(19)21/h6-8,10-11H,3-5,9H2,1-2H3.
What are the key properties of 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione?
5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione has a molecular weight of 297.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-pentylbenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 148582670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).