2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

C26H19ClN2O3 — CID 50904464

IUPAC2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc34)c2=O)cc1
InChIInChI=1S/C26H19ClN2O3/c1-31-19-10-12-20(13-11-19)32-25-24(27)15-28-29(26(25)30)16-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-15H,16H2,1H3
InChIKeyFLPSTPONVRFOSK-UHFFFAOYSA-N
MW442.90 g/mol
LogP6.05
Rot. Bonds5

About 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 50904464) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID50904464
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC Name2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc34)c2=O)cc1
InChIInChI=1S/C26H19ClN2O3/c1-31-19-10-12-20(13-11-19)32-25-24(27)15-28-29(26(25)30)16-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-15H,16H2,1H3
InChIKeyFLPSTPONVRFOSK-UHFFFAOYSA-N
XLogP6.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (CID 50904464) is 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(Cc3c4ccccc4cc4ccccc34)c2=O)cc1.
What is the InChIKey of 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is FLPSTPONVRFOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-31-19-10-12-20(13-11-19)32-25-24(27)15-28-29(26(25)30)16-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-15H,16H2,1H3.
What are the key properties of 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 442.90 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 50904464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).