5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

C18H13Cl3N2O3 — CID 50904431

IUPAC5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3c(Cl)cccc3Cl)c2=O)cc1
InChIInChI=1S/C18H13Cl3N2O3/c1-25-11-5-7-12(8-6-11)26-17-16(21)9-22-23(18(17)24)10-13-14(19)3-2-4-15(13)20/h2-9H,10H2,1H3
InChIKeyVXAIZOPQMDPZLV-UHFFFAOYSA-N
MW411.67 g/mol
LogP5.05
Rot. Bonds5

About 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 50904431) has the molecular formula C18H13Cl3N2O3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID50904431
Molecular FormulaC18H13Cl3N2O3
Molecular Weight411.67 g/mol
Exact Mass410.00
IUPAC Name5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3c(Cl)cccc3Cl)c2=O)cc1
InChIInChI=1S/C18H13Cl3N2O3/c1-25-11-5-7-12(8-6-11)26-17-16(21)9-22-23(18(17)24)10-13-14(19)3-2-4-15(13)20/h2-9H,10H2,1H3
InChIKeyVXAIZOPQMDPZLV-UHFFFAOYSA-N
XLogP5.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 50904469
5-chloro-2-(3-chlorophenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 46846317
5-chloro-2-(3-ethylphenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904509
2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
CID 46846322
5-chloro-4-(4-methoxyphenoxy)-2-(4-methylphenyl)pyridazin-3-one
CID 1479652
5-chloro-2-(4-ethylphenyl)-4-(4-methoxyphenoxy)pyridazin-3-one
CID 46172935
5-chloro-2-[(3,5-dimethylphenyl)methyl]-4-[4-(hydroxymethyl)phenoxy]pyridazin-3-one
CID 50904487
5-(4-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)-6-oxopyridazine-4-carbaldehyde
CID 53234179
1-chloro-3-(chloromethyl)-2-(4-methoxyphenoxy)benzene
CID 114067983
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate
CID 50904514
2-[5-chloro-2-(naphthalen-1-ylmethyl)-3-oxopyridazin-4-yl]-2-(4-methoxyphenyl)acetonitrile
CID 53257007

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one (CID 50904431) is 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(Cc3c(Cl)cccc3Cl)c2=O)cc1.
What is the InChIKey of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is VXAIZOPQMDPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O3/c1-25-11-5-7-12(8-6-11)26-17-16(21)9-22-23(18(17)24)10-13-14(19)3-2-4-15(13)20/h2-9H,10H2,1H3.
What are the key properties of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one?
5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 411.67 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 50904431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).