4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

C22H23NO4 — CID 159671008

IUPAC4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C22H23NO4/c1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25/h3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3
InChIKeyGHSNXKAUYFSEDZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.93
Rot. Bonds5

About 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione

4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 159671008) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID159671008
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C22H23NO4/c1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25/h3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3
InChIKeyGHSNXKAUYFSEDZ-UHFFFAOYSA-N
XLogP3.93
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158211484
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157367907
(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158566264
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 161116324
3-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 147267812
4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165038942
(4S)-4-[7-[2-[cyclohexyl(methyl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165063320
bis(carbon dioxide);1-propylbenzo[e][1]benzofuran-7-ol;1-[2-(1-propylbenzo[e][1]benzofuran-7-yl)oxyethyl]pyrrolidine;4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 160754121
(4R)-4-[7-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 164963222
(3S)-3-[6-[2-(dimethylamino)ethoxy]benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
CID 159163611
tert-butyl 4-[2-[1-[(1S)-2,4-dioxocyclohexyl]benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 164963223

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 159671008) is 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN(C)CCOc1ccc2c(ccc3occ(C4CCC(=O)CC4=O)c32)c1.
What is the InChIKey of 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is GHSNXKAUYFSEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-23(2)9-10-26-16-5-7-17-14(11-16)3-8-21-22(17)19(13-27-21)18-6-4-15(24)12-20(18)25/h3,5,7-8,11,13,18H,4,6,9-10,12H2,1-2H3.
What are the key properties of 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159671008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).