2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one

C22H22BrN3O4 — CID 86695560

IUPAC2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCOc1ccc(COc2cnn(CC(=O)c3ccc(C(C)Br)cc3C)c(=O)c2)nc1
InChIInChI=1S/C22H22BrN3O4/c1-14-8-16(15(2)23)4-7-20(14)21(27)12-26-22(28)9-19(11-25-26)30-13-17-5-6-18(29-3)10-24-17/h4-11,15H,12-13H2,1-3H3
InChIKeyVLIXRVWQUQKXDE-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.87
Rot. Bonds8

About 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one

2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 86695560) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
PubChem CID86695560
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
SMILESCOc1ccc(COc2cnn(CC(=O)c3ccc(C(C)Br)cc3C)c(=O)c2)nc1
InChIInChI=1S/C22H22BrN3O4/c1-14-8-16(15(2)23)4-7-20(14)21(27)12-26-22(28)9-19(11-25-26)30-13-17-5-6-18(29-3)10-24-17/h4-11,15H,12-13H2,1-3H3
InChIKeyVLIXRVWQUQKXDE-UHFFFAOYSA-N
XLogP3.87
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 86695556
2-[2-[4-[(dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 71714121
2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
CID 174573607
2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061852
2-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethoxy]-4-methoxybenzamide
CID 24527523
N-[1-(1-ethyl-6-oxopyridazin-4-yl)piperidin-4-yl]-4-methoxy-2-methylbenzamide
CID 91924053
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
1-[2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxyphenyl]-N-methylethanamine
CID 104796450
2-[2-amino-2-(2,4-dimethoxyphenyl)ethyl]-5-methylpyridazin-3-one
CID 106548597

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one (CID 86695560) is 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one is COc1ccc(COc2cnn(CC(=O)c3ccc(C(C)Br)cc3C)c(=O)c2)nc1.
What is the InChIKey of 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is VLIXRVWQUQKXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-14-8-16(15(2)23)4-7-20(14)21(27)12-26-22(28)9-19(11-25-26)30-13-17-5-6-18(29-3)10-24-17/h4-11,15H,12-13H2,1-3H3.
What are the key properties of 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one?
2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 472.34 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-bromoethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 86695560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).