2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one

C21H22N2O2 — CID 50899361

IUPAC2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one
SMILESO=c1ccc(CCCOCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C21H22N2O2/c24-21-14-13-20(22-23(21)16-18-8-3-1-4-9-18)12-7-15-25-17-19-10-5-2-6-11-19/h1-6,8-11,13-14H,7,12,15-17H2
InChIKeyZSHHBCCRBVUIBW-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.44
Rot. Bonds8

About 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one

2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one (PubChem CID 50899361) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one
PubChem CID50899361
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one
SMILESO=c1ccc(CCCOCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C21H22N2O2/c24-21-14-13-20(22-23(21)16-18-8-3-1-4-9-18)12-7-15-25-17-19-10-5-2-6-11-19/h1-6,8-11,13-14H,7,12,15-17H2
InChIKeyZSHHBCCRBVUIBW-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one?
The IUPAC name of 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one (CID 50899361) is 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one is O=c1ccc(CCCOCc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one?
The InChIKey is ZSHHBCCRBVUIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21-14-13-20(22-23(21)16-18-8-3-1-4-9-18)12-7-15-25-17-19-10-5-2-6-11-19/h1-6,8-11,13-14H,7,12,15-17H2.
What are the key properties of 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one?
2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one has a molecular weight of 334.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(3-phenylmethoxypropyl)pyridazin-3-one is sourced from PubChem (CID 50899361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).