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

C23H25NO4 — CID 157367907

IUPAC(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C23H25NO4/c1-24(2)10-3-11-27-17-6-8-18-15(12-17)4-9-22-23(18)20(14-28-22)19-7-5-16(25)13-21(19)26/h4,6,8-9,12,14,19H,3,5,7,10-11,13H2,1-2H3/t19-/m1/s1
InChIKeyIUFFPTUZNDEGMN-LJQANCHMSA-N
MW379.46 g/mol
LogP4.32
Rot. Bonds6

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

(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 157367907) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID157367907
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESCN(C)CCCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1
InChIInChI=1S/C23H25NO4/c1-24(2)10-3-11-27-17-6-8-18-15(12-17)4-9-22-23(18)20(14-28-22)19-7-5-16(25)13-21(19)26/h4,6,8-9,12,14,19H,3,5,7,10-11,13H2,1-2H3/t19-/m1/s1
InChIKeyIUFFPTUZNDEGMN-LJQANCHMSA-N
XLogP4.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 157367907) is (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is CN(C)CCCOc1ccc2c(ccc3occ([C@H]4CCC(=O)CC4=O)c32)c1.
What is the InChIKey of (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is IUFFPTUZNDEGMN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25NO4/c1-24(2)10-3-11-27-17-6-8-18-15(12-17)4-9-22-23(18)20(14-28-22)19-7-5-16(25)13-21(19)26/h4,6,8-9,12,14,19H,3,5,7,10-11,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).