2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol

C18H13Br3N2O2 — CID 135870333

IUPAC2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol
SMILESOc1c(Br)cc(-c2ccc(OCCc3ccc(Br)cc3)nn2)cc1Br
InChIInChI=1S/C18H13Br3N2O2/c19-13-3-1-11(2-4-13)7-8-25-17-6-5-16(22-23-17)12-9-14(20)18(24)15(21)10-12/h1-6,9-10,24H,7-8H2
InChIKeyXZKXUNLOECDODN-UHFFFAOYSA-N
MW529.03 g/mol
LogP5.76
Rot. Bonds5

About 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol

2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol (PubChem CID 135870333) has the molecular formula C18H13Br3N2O2 and a molecular weight of 529.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol
PubChem CID135870333
Molecular FormulaC18H13Br3N2O2
Molecular Weight529.03 g/mol
Exact Mass525.85
IUPAC Name2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol
SMILESOc1c(Br)cc(-c2ccc(OCCc3ccc(Br)cc3)nn2)cc1Br
InChIInChI=1S/C18H13Br3N2O2/c19-13-3-1-11(2-4-13)7-8-25-17-6-5-16(22-23-17)12-9-14(20)18(24)15(21)10-12/h1-6,9-10,24H,7-8H2
InChIKeyXZKXUNLOECDODN-UHFFFAOYSA-N
XLogP5.76
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.03
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol?
The IUPAC name of 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol (CID 135870333) is 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol is Oc1c(Br)cc(-c2ccc(OCCc3ccc(Br)cc3)nn2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol?
The InChIKey is XZKXUNLOECDODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br3N2O2/c19-13-3-1-11(2-4-13)7-8-25-17-6-5-16(22-23-17)12-9-14(20)18(24)15(21)10-12/h1-6,9-10,24H,7-8H2.
What are the key properties of 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol?
2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol has a molecular weight of 529.03 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[6-[2-(4-bromophenyl)ethoxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 135870333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).