5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one

C21H21FN2O4 — CID 70644662

IUPAC5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one
SMILESCOc1cc(-n2ncc(-c3cccc(F)c3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H21FN2O4/c1-21(2,26)13-28-18-8-7-17(11-19(18)27-3)24-20(25)10-15(12-23-24)14-5-4-6-16(22)9-14/h4-12,26H,13H2,1-3H3
InChIKeyQRRPSRCUBOBCLH-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.20
Rot. Bonds6

About 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one

5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one (PubChem CID 70644662) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one
PubChem CID70644662
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one
SMILESCOc1cc(-n2ncc(-c3cccc(F)c3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C21H21FN2O4/c1-21(2,26)13-28-18-8-7-17(11-19(18)27-3)24-20(25)10-15(12-23-24)14-5-4-6-16(22)9-14/h4-12,26H,13H2,1-3H3
InChIKeyQRRPSRCUBOBCLH-UHFFFAOYSA-N
XLogP3.20
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one?
The IUPAC name of 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one (CID 70644662) is 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one is COc1cc(-n2ncc(-c3cccc(F)c3)cc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one?
The InChIKey is QRRPSRCUBOBCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-21(2,26)13-28-18-8-7-17(11-19(18)27-3)24-20(25)10-15(12-23-24)14-5-4-6-16(22)9-14/h4-12,26H,13H2,1-3H3.
What are the key properties of 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one?
5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one has a molecular weight of 384.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one is sourced from PubChem (CID 70644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).