1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone

C22H23ClN2O3 — CID 58433012

IUPAC1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESO=C(CC1C2CC3CC1CC(O)(C3)C2)c1cccc(Oc2ccc(Cl)nn2)c1
InChIInChI=1S/C22H23ClN2O3/c23-20-4-5-21(25-24-20)28-17-3-1-2-14(8-17)19(26)9-18-15-6-13-7-16(18)12-22(27,10-13)11-15/h1-5,8,13,15-16,18,27H,6-7,9-12H2
InChIKeyVIHVJNGJHKZLBZ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.68
Rot. Bonds5

About 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone

1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone (PubChem CID 58433012) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone
PubChem CID58433012
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESO=C(CC1C2CC3CC1CC(O)(C3)C2)c1cccc(Oc2ccc(Cl)nn2)c1
InChIInChI=1S/C22H23ClN2O3/c23-20-4-5-21(25-24-20)28-17-3-1-2-14(8-17)19(26)9-18-15-6-13-7-16(18)12-22(27,10-13)11-15/h1-5,8,13,15-16,18,27H,6-7,9-12H2
InChIKeyVIHVJNGJHKZLBZ-UHFFFAOYSA-N
XLogP4.68
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The IUPAC name of 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone (CID 58433012) is 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone.
What is the SMILES notation for 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The canonical SMILES for 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone is O=C(CC1C2CC3CC1CC(O)(C3)C2)c1cccc(Oc2ccc(Cl)nn2)c1.
What is the InChIKey of 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone?
The InChIKey is VIHVJNGJHKZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c23-20-4-5-21(25-24-20)28-17-3-1-2-14(8-17)19(26)9-18-15-6-13-7-16(18)12-22(27,10-13)11-15/h1-5,8,13,15-16,18,27H,6-7,9-12H2.
What are the key properties of 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone?
1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone has a molecular weight of 398.89 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]-2-(5-hydroxy-2-adamantyl)ethanone is sourced from PubChem (CID 58433012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).