5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

C22H16ClFN2O3 — CID 50904481

IUPAC5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccc(F)c4ccccc34)c2=O)cc1
InChIInChI=1S/C22H16ClFN2O3/c1-28-15-7-9-16(10-8-15)29-21-19(23)12-25-26(22(21)27)13-14-6-11-20(24)18-5-3-2-4-17(14)18/h2-12H,13H2,1H3
InChIKeyBHDRWJOOYIXFSS-UHFFFAOYSA-N
MW410.83 g/mol
LogP5.04
Rot. Bonds5

About 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 50904481) has the molecular formula C22H16ClFN2O3 and a molecular weight of 410.83 g/mol. Its IUPAC name is 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID50904481
Molecular FormulaC22H16ClFN2O3
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccc(F)c4ccccc34)c2=O)cc1
InChIInChI=1S/C22H16ClFN2O3/c1-28-15-7-9-16(10-8-15)29-21-19(23)12-25-26(22(21)27)13-14-6-11-20(24)18-5-3-2-4-17(14)18/h2-12H,13H2,1H3
InChIKeyBHDRWJOOYIXFSS-UHFFFAOYSA-N
XLogP5.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.83
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one (CID 50904481) is 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(Cc3ccc(F)c4ccccc34)c2=O)cc1.
What is the InChIKey of 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is BHDRWJOOYIXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3/c1-28-15-7-9-16(10-8-15)29-21-19(23)12-25-26(22(21)27)13-14-6-11-20(24)18-5-3-2-4-17(14)18/h2-12H,13H2,1H3.
What are the key properties of 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 410.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 50904481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).