4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C20H21BrN2O4 — CID 58061393

IUPAC4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(Oc2ccc(Br)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,24H,1-5H3
InChIKeyNKGKMQYSCARITO-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.77
Rot. Bonds3

About 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061393) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061393
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(Oc2ccc(Br)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,24H,1-5H3
InChIKeyNKGKMQYSCARITO-UHFFFAOYSA-N
XLogP4.77
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061393) is 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1ccc(Oc2ccc(Br)nn2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is NKGKMQYSCARITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,24H,1-5H3.
What are the key properties of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 433.30 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).