3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione

C21H17BrN2O2 — CID 71288133

IUPAC3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccccn1)c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C21H17BrN2O2/c22-17-9-7-15(8-10-17)16(13-20(25)18-5-1-3-11-23-18)14-21(26)19-6-2-4-12-24-19/h1-12,16H,13-14H2
InChIKeyYOPLNEJYUKAJCV-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.87
Rot. Bonds7

About 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione

3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione (PubChem CID 71288133) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione
PubChem CID71288133
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione
SMILESO=C(CC(CC(=O)c1ccccn1)c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C21H17BrN2O2/c22-17-9-7-15(8-10-17)16(13-20(25)18-5-1-3-11-23-18)14-21(26)19-6-2-4-12-24-19/h1-12,16H,13-14H2
InChIKeyYOPLNEJYUKAJCV-UHFFFAOYSA-N
XLogP4.87
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione?
The IUPAC name of 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione (CID 71288133) is 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione.
What is the SMILES notation for 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione?
The canonical SMILES for 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione is O=C(CC(CC(=O)c1ccccn1)c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione?
The InChIKey is YOPLNEJYUKAJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2/c22-17-9-7-15(8-10-17)16(13-20(25)18-5-1-3-11-23-18)14-21(26)19-6-2-4-12-24-19/h1-12,16H,13-14H2.
What are the key properties of 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione?
3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione has a molecular weight of 409.28 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione is sourced from PubChem (CID 71288133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).