2-hexadecylbenzo[f][1]benzofuran-4,9-dione

C28H38O3 — CID 134542826

IUPAC2-hexadecylbenzo[f][1]benzofuran-4,9-dione
SMILESCCCCCCCCCCCCCCCCc1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25-26(29)23-19-16-17-20-24(23)27(30)28(25)31-22/h16-17,19-21H,2-15,18H2,1H3
InChIKeyUISXQCSNLJAACC-UHFFFAOYSA-N
MW422.61 g/mol
LogP8.08
Rot. Bonds15

About 2-hexadecylbenzo[f][1]benzofuran-4,9-dione

2-hexadecylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 134542826) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-hexadecylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-hexadecylbenzo[f][1]benzofuran-4,9-dione
PubChem CID134542826
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name2-hexadecylbenzo[f][1]benzofuran-4,9-dione
SMILESCCCCCCCCCCCCCCCCc1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25-26(29)23-19-16-17-20-24(23)27(30)28(25)31-22/h16-17,19-21H,2-15,18H2,1H3
InChIKeyUISXQCSNLJAACC-UHFFFAOYSA-N
XLogP8.08
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octylanthracene-9,10-dione
CID 141254876
2-(cyclopentylmethyl)benzo[f][1]benzofuran-4,9-dione
CID 10858879
3-methyl-5-pentyl-2-phenylfuran
CID 10846976
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
2-decyl-1-benzofuran
CID 15365265
6-undecylpyran-2-one
CID 14827366
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
6-hexyl-3-phenylpyran-2-one
CID 102223315
2-aminobenzo[f][1]benzofuran-4,9-dione
CID 123549190
2-ethyl-7-(4-methylpentyl)benzo[f][1]benzofuran-4,9-dione
CID 71423033

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-hexadecylbenzo[f][1]benzofuran-4,9-dione (CID 134542826) is 2-hexadecylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-hexadecylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-hexadecylbenzo[f][1]benzofuran-4,9-dione is CCCCCCCCCCCCCCCCc1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-hexadecylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is UISXQCSNLJAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25-26(29)23-19-16-17-20-24(23)27(30)28(25)31-22/h16-17,19-21H,2-15,18H2,1H3.
What are the key properties of 2-hexadecylbenzo[f][1]benzofuran-4,9-dione?
2-hexadecylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 422.61 g/mol, XLogP of 8.08, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 134542826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).