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

C62H64N2O12 — CID 160754121

IUPACbis(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
SMILESCCCc1coc2ccc3cc(O)ccc3c12.CCCc1coc2ccc3cc(OCCN4CCCC4)ccc3c12.O=C1CCC(c2coc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C24H25NO4.C21H25NO2.C15H14O2.2CO2/c26-17-4-6-20(22(27)14-17)21-15-29-23-8-3-16-13-18(5-7-19(16)24(21)23)28-12-11-25-9-1-2-10-25;1-2-5-17-15-24-20-9-6-16-14-18(7-8-19(16)21(17)20)23-13-12-22-10-3-4-11-22;1-2-3-11-9-17-14-7-4-10-8-12(16)5-6-13(10)15(11)14;2*2-1-3/h3,5,7-8,13,15,20H,1-2,4,6,9-12,14H2;6-9,14-15H,2-5,10-13H2,1H3;4-9,16H,2-3H2,1H3;;
InChIKeyRXEYWSYFPVRMNG-UHFFFAOYSA-N
MW1029.20 g/mol
LogP12.56
Rot. Bonds13

About 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

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 (PubChem CID 160754121) has the molecular formula C62H64N2O12 and a molecular weight of 1029.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID160754121
Molecular FormulaC62H64N2O12
Molecular Weight1029.20 g/mol
Exact Mass1028.45
IUPAC Namebis(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
SMILESCCCc1coc2ccc3cc(O)ccc3c12.CCCc1coc2ccc3cc(OCCN4CCCC4)ccc3c12.O=C1CCC(c2coc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C=O.O=C=O
InChIInChI=1S/C24H25NO4.C21H25NO2.C15H14O2.2CO2/c26-17-4-6-20(22(27)14-17)21-15-29-23-8-3-16-13-18(5-7-19(16)24(21)23)28-12-11-25-9-1-2-10-25;1-2-5-17-15-24-20-9-6-16-14-18(7-8-19(16)21(17)20)23-13-12-22-10-3-4-11-22;1-2-3-11-9-17-14-7-4-10-8-12(16)5-6-13(10)15(11)14;2*2-1-3/h3,5,7-8,13,15,20H,1-2,4,6,9-12,14H2;6-9,14-15H,2-5,10-13H2,1H3;4-9,16H,2-3H2,1H3;;
InChIKeyRXEYWSYFPVRMNG-UHFFFAOYSA-N
XLogP12.56
TPSA187.01 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.20
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
(4R)-4-[7-[3-(dimethylamino)propoxy]benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157367907
(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
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
carbanide;ethyl 2-(6-hydroxybenzo[f][1]benzofuran-3-yl)acetate;ethyl 2-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]acetate;3-[6-(2-piperidin-1-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione;tungsten
CID 158143795
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1coc2ccc3cc(O)ccc3c12.CCCc1coc2ccc3cc(OCCN4CCCC4)ccc3c12.O=C1CCC(c2coc3ccc4cc(OCCN5CCCC5)ccc4c23)C(=O)C1.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is RXEYWSYFPVRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.C21H25NO2.C15H14O2.2CO2/c26-17-4-6-20(22(27)14-17)21-15-29-23-8-3-16-13-18(5-7-19(16)24(21)23)28-12-11-25-9-1-2-10-25;1-2-5-17-15-24-20-9-6-16-14-18(7-8-19(16)21(17)20)23-13-12-22-10-3-4-11-22;1-2-3-11-9-17-14-7-4-10-8-12(16)5-6-13(10)15(11)14;2*2-1-3/h3,5,7-8,13,15,20H,1-2,4,6,9-12,14H2;6-9,14-15H,2-5,10-13H2,1H3;4-9,16H,2-3H2,1H3;;.
What are the key properties of 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?
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 has a molecular weight of 1029.20 g/mol, XLogP of 12.56, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160754121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).