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

C22H23NO4 — CID 158211484

IUPAC(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=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/t18-/m0/s1
InChIKeyGHSNXKAUYFSEDZ-SFHVURJKSA-N
MW365.43 g/mol
LogP3.93
Rot. Bonds5

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

(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 158211484) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID158211484
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=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/t18-/m0/s1
InChIKeyGHSNXKAUYFSEDZ-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 158211484) is (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN(C)CCOc1ccc2c(ccc3occ([C@@H]4CCC(=O)CC4=O)c32)c1.
What is the InChIKey of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is GHSNXKAUYFSEDZ-SFHVURJKSA-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/t18-/m0/s1.
What are the key properties of (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4S)-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 (4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158211484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).