2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid

C18H22N2O4 — CID 90046763

IUPAC2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCOCCCOc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)nn1
InChIInChI=1S/C18H22N2O4/c1-18(2,17(21)22)14-7-4-6-13(12-14)15-8-9-16(20-19-15)24-11-5-10-23-3/h4,6-9,12H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyHXWVYBRDSXURPF-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.92
Rot. Bonds8

About 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid

2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid (PubChem CID 90046763) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid
PubChem CID90046763
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid
SMILESCOCCCOc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)nn1
InChIInChI=1S/C18H22N2O4/c1-18(2,17(21)22)14-7-4-6-13(12-14)15-8-9-16(20-19-15)24-11-5-10-23-3/h4,6-9,12H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyHXWVYBRDSXURPF-UHFFFAOYSA-N
XLogP2.92
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid (CID 90046763) is 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid is COCCCOc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)nn1.
What is the InChIKey of 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is HXWVYBRDSXURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,17(21)22)14-7-4-6-13(12-14)15-8-9-16(20-19-15)24-11-5-10-23-3/h4,6-9,12H,5,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(3-methoxypropoxy)pyridazin-3-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 90046763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).