3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione

C82H65Br2F4MnN7O14 — CID 167601361

IUPAC3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
SMILESBrc1cccnc1.C=CN1C(=O)c2ccccc2C1=O.CCOC(C)=O.O=C1c2ccccc2C(=O)N1/C=C/c1cccnc1C(O)c1ccc(F)cc1.O=C1c2ccccc2C(=O)N1CCc1cccnc1C(O)c1ccc(F)cc1.O=Cc1ccc(F)cc1.O=[Mn]=O.OC(c1ccc(F)cc1)c1ncccc1Br
InChIInChI=1S/C22H17FN2O3.C22H15FN2O3.C12H9BrFNO.C10H7NO2.C7H5FO.C5H4BrN.C4H8O2.Mn.2O/c2*23-16-9-7-15(8-10-16)20(26)19-14(4-3-12-24-19)11-13-25-21(27)17-5-1-2-6-18(17)22(25)28;13-10-2-1-7-15-11(10)12(16)8-3-5-9(14)6-4-8;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;8-7-3-1-6(5-9)2-4-7;6-5-2-1-3-7-4-5;1-3-6-4(2)5;;;/h1-10,12,20,26H,11,13H2;1-13,20,26H;1-7,12,16H;2-6H,1H2;1-5H;1-4H;3H2,1-2H3;;;/b;13-11+;;;;;;;;
InChIKeyWJKJKIMZKAXWPX-HFVJAXSLSA-N
MW1663.19 g/mol
LogP15.01
Rot. Bonds14

About 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione

3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione (PubChem CID 167601361) has the molecular formula C82H65Br2F4MnN7O14 and a molecular weight of 1663.19 g/mol. Its IUPAC name is 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
PubChem CID167601361
Molecular FormulaC82H65Br2F4MnN7O14
Molecular Weight1663.19 g/mol
Exact Mass1660.23
IUPAC Name3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione
SMILESBrc1cccnc1.C=CN1C(=O)c2ccccc2C1=O.CCOC(C)=O.O=C1c2ccccc2C(=O)N1/C=C/c1cccnc1C(O)c1ccc(F)cc1.O=C1c2ccccc2C(=O)N1CCc1cccnc1C(O)c1ccc(F)cc1.O=Cc1ccc(F)cc1.O=[Mn]=O.OC(c1ccc(F)cc1)c1ncccc1Br
InChIInChI=1S/C22H17FN2O3.C22H15FN2O3.C12H9BrFNO.C10H7NO2.C7H5FO.C5H4BrN.C4H8O2.Mn.2O/c2*23-16-9-7-15(8-10-16)20(26)19-14(4-3-12-24-19)11-13-25-21(27)17-5-1-2-6-18(17)22(25)28;13-10-2-1-7-15-11(10)12(16)8-3-5-9(14)6-4-8;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;8-7-3-1-6(5-9)2-4-7;6-5-2-1-3-7-4-5;1-3-6-4(2)5;;;/h1-10,12,20,26H,11,13H2;1-13,20,26H;1-7,12,16H;2-6H,1H2;1-5H;1-4H;3H2,1-2H3;;;/b;13-11+;;;;;;;;
InChIKeyWJKJKIMZKAXWPX-HFVJAXSLSA-N
XLogP15.01
TPSA301.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.19
LogP ≤ 515.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione (CID 167601361) is 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione is Brc1cccnc1.C=CN1C(=O)c2ccccc2C1=O.CCOC(C)=O.O=C1c2ccccc2C(=O)N1/C=C/c1cccnc1C(O)c1ccc(F)cc1.O=C1c2ccccc2C(=O)N1CCc1cccnc1C(O)c1ccc(F)cc1.O=Cc1ccc(F)cc1.O=[Mn]=O.OC(c1ccc(F)cc1)c1ncccc1Br.
What is the InChIKey of 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
The InChIKey is WJKJKIMZKAXWPX-HFVJAXSLSA-N. The full InChI is InChI=1S/C22H17FN2O3.C22H15FN2O3.C12H9BrFNO.C10H7NO2.C7H5FO.C5H4BrN.C4H8O2.Mn.2O/c2*23-16-9-7-15(8-10-16)20(26)19-14(4-3-12-24-19)11-13-25-21(27)17-5-1-2-6-18(17)22(25)28;13-10-2-1-7-15-11(10)12(16)8-3-5-9(14)6-4-8;1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;8-7-3-1-6(5-9)2-4-7;6-5-2-1-3-7-4-5;1-3-6-4(2)5;;;/h1-10,12,20,26H,11,13H2;1-13,20,26H;1-7,12,16H;2-6H,1H2;1-5H;1-4H;3H2,1-2H3;;;/b;13-11+;;;;;;;;.
What are the key properties of 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione?
3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione has a molecular weight of 1663.19 g/mol, XLogP of 15.01, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;(3-bromo-2-pyridinyl)-(4-fluorophenyl)methanol;dioxomanganese;2-ethenylisoindole-1,3-dione;ethyl acetate;4-fluorobenzaldehyde;2-[(E)-2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethenyl]isoindole-1,3-dione;2-[2-[2-[(4-fluorophenyl)-hydroxymethyl]-3-pyridinyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 167601361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).