2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one

C25H21FN2O3 — CID 18369431

IUPAC2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(Cc3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21FN2O3/c1-30-21-11-5-18(6-12-21)23-15-24(29)28(16-17-3-9-20(26)10-4-17)27-25(23)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyKTUIUURANQJFED-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.78
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one

2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (PubChem CID 18369431) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
PubChem CID18369431
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(=O)n(Cc3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21FN2O3/c1-30-21-11-5-18(6-12-21)23-15-24(29)28(16-17-3-9-20(26)10-4-17)27-25(23)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3
InChIKeyKTUIUURANQJFED-UHFFFAOYSA-N
XLogP4.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one (CID 18369431) is 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2cc(=O)n(Cc3ccc(F)cc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is KTUIUURANQJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-30-21-11-5-18(6-12-21)23-15-24(29)28(16-17-3-9-20(26)10-4-17)27-25(23)19-7-13-22(31-2)14-8-19/h3-15H,16H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 416.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 18369431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).