5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one

C21H24N2O3 — CID 162126818

IUPAC5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
SMILESCOCCOc1ccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)nn1
InChIInChI=1S/C21H24N2O3/c1-16(14-17(2)24)15-19-6-4-18(5-7-19)8-9-20-10-11-21(23-22-20)26-13-12-25-3/h4-7,10-11,16H,12-15H2,1-3H3
InChIKeyZIDJDSWENMFNBG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.06
Rot. Bonds8

About 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one

5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one (PubChem CID 162126818) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
PubChem CID162126818
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
SMILESCOCCOc1ccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)nn1
InChIInChI=1S/C21H24N2O3/c1-16(14-17(2)24)15-19-6-4-18(5-7-19)8-9-20-10-11-21(23-22-20)26-13-12-25-3/h4-7,10-11,16H,12-15H2,1-3H3
InChIKeyZIDJDSWENMFNBG-UHFFFAOYSA-N
XLogP3.06
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
CID 158464046
4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
CID 160999279
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
CID 146944638
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one
CID 159467160
5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
CID 160567338
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
5-(3,4-dipropoxyphenyl)-4-methylpentan-2-one
CID 83931996
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one?
The IUPAC name of 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one (CID 162126818) is 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one.
What is the SMILES notation for 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one?
The canonical SMILES for 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one is COCCOc1ccc(C#Cc2ccc(CC(C)CC(C)=O)cc2)nn1.
What is the InChIKey of 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one?
The InChIKey is ZIDJDSWENMFNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16(14-17(2)24)15-19-6-4-18(5-7-19)8-9-20-10-11-21(23-22-20)26-13-12-25-3/h4-7,10-11,16H,12-15H2,1-3H3.
What are the key properties of 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one?
5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one is sourced from PubChem (CID 162126818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).