3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol

C16H17Br2ClN2O2 — CID 59834510

IUPAC3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol
SMILESCC(C)c1cc(Oc2c(Br)cc(CCCO)cc2Br)nnc1Cl
InChIInChI=1S/C16H17Br2ClN2O2/c1-9(2)11-8-14(20-21-16(11)19)23-15-12(17)6-10(4-3-5-22)7-13(15)18/h6-9,22H,3-5H2,1-2H3
InChIKeyOGEKBXXDAFYZNN-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.50
Rot. Bonds6

About 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol

3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol (PubChem CID 59834510) has the molecular formula C16H17Br2ClN2O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol
PubChem CID59834510
Molecular FormulaC16H17Br2ClN2O2
Molecular Weight464.59 g/mol
Exact Mass461.93
IUPAC Name3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol
SMILESCC(C)c1cc(Oc2c(Br)cc(CCCO)cc2Br)nnc1Cl
InChIInChI=1S/C16H17Br2ClN2O2/c1-9(2)11-8-14(20-21-16(11)19)23-15-12(17)6-10(4-3-5-22)7-13(15)18/h6-9,22H,3-5H2,1-2H3
InChIKeyOGEKBXXDAFYZNN-UHFFFAOYSA-N
XLogP5.50
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol?
The IUPAC name of 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol (CID 59834510) is 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol?
The canonical SMILES for 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol is CC(C)c1cc(Oc2c(Br)cc(CCCO)cc2Br)nnc1Cl.
What is the InChIKey of 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol?
The InChIKey is OGEKBXXDAFYZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2ClN2O2/c1-9(2)11-8-14(20-21-16(11)19)23-15-12(17)6-10(4-3-5-22)7-13(15)18/h6-9,22H,3-5H2,1-2H3.
What are the key properties of 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol?
3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol has a molecular weight of 464.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]propan-1-ol is sourced from PubChem (CID 59834510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).