3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C20H22O4 — CID 44627497

IUPAC3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1OC1CCCCC1
InChIInChI=1S/C20H22O4/c1-20(2)19(23-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)24-20/h6-7,10-12,19H,3-5,8-9H2,1-2H3
InChIKeyBETWCXJAIXKAOZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.69
Rot. Bonds2

About 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 44627497) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID44627497
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1OC1CCCCC1
InChIInChI=1S/C20H22O4/c1-20(2)19(23-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)24-20/h6-7,10-12,19H,3-5,8-9H2,1-2H3
InChIKeyBETWCXJAIXKAOZ-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 44627497) is 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1OC1CCCCC1.
What is the InChIKey of 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is BETWCXJAIXKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2)19(23-12-8-4-3-5-9-12)15-17(22)16(21)13-10-6-7-11-14(13)18(15)24-20/h6-7,10-12,19H,3-5,8-9H2,1-2H3.
What are the key properties of 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 326.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 44627497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).