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

C25H27NO4 — CID 157406757

IUPAC(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESO=C1CC[C@H](c2coc3ccc4cc(OCCCN5CCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C25H27NO4/c27-18-5-7-21(23(28)15-18)22-16-30-24-9-4-17-14-19(6-8-20(17)25(22)24)29-13-3-12-26-10-1-2-11-26/h4,6,8-9,14,16,21H,1-3,5,7,10-13,15H2/t21-/m1/s1
InChIKeySPJAFJVNVULKCC-OAQYLSRUSA-N
MW405.49 g/mol
LogP4.86
Rot. Bonds6

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

(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (PubChem CID 157406757) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
PubChem CID157406757
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
SMILESO=C1CC[C@H](c2coc3ccc4cc(OCCCN5CCCC5)ccc4c23)C(=O)C1
InChIInChI=1S/C25H27NO4/c27-18-5-7-21(23(28)15-18)22-16-30-24-9-4-17-14-19(6-8-20(17)25(22)24)29-13-3-12-26-10-1-2-11-26/h4,6,8-9,14,16,21H,1-3,5,7,10-13,15H2/t21-/m1/s1
InChIKeySPJAFJVNVULKCC-OAQYLSRUSA-N
XLogP4.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.86
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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Related Compounds

(4R)-4-[7-[3-(1-methylpiperidin-4-yl)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 161116324
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157367907
4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 159671008
(4S)-4-[7-[2-(dimethylamino)ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158211484
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
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165024623
4-[7-(2-pyrrolidin-1-ylethoxy)furo[3,2-f]quinolin-1-yl]cyclohexane-1,3-dione
CID 157101511
(4R)-4-[7-[2-[methyl(piperidin-4-yl)amino]ethoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 158566264
(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
CID 166645490
(4R)-4-[7-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165058816
(3S)-3-[7-(3-pyrrolidin-1-ylpropoxy)furo[3,2-f]quinolin-1-yl]piperidine-2,6-dione
CID 158167056

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The IUPAC name of (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione (CID 157406757) is (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The canonical SMILES for (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is O=C1CC[C@H](c2coc3ccc4cc(OCCCN5CCCC5)ccc4c23)C(=O)C1.
What is the InChIKey of (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
The InChIKey is SPJAFJVNVULKCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27NO4/c27-18-5-7-21(23(28)15-18)22-16-30-24-9-4-17-14-19(6-8-20(17)25(22)24)29-13-3-12-26-10-1-2-11-26/h4,6,8-9,14,16,21H,1-3,5,7,10-13,15H2/t21-/m1/s1.
What are the key properties of (4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione?
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione has a molecular weight of 405.49 g/mol, XLogP of 4.86, 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-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).