3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one

C18H23Cl2N2O6P — CID 175072246

IUPAC3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCCOP(=O)(COc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1)OCC
InChIInChI=1S/C18H23Cl2N2O6P/c1-5-26-29(24,27-6-2)10-25-12-7-14(19)17(15(20)8-12)28-16-9-13(11(3)4)18(23)22-21-16/h7-9,11H,5-6,10H2,1-4H3,(H,22,23)
InChIKeyFBLJDJCCCWOEKJ-UHFFFAOYSA-N
MW465.27 g/mol
LogP5.59
Rot. Bonds10

About 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one

3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one (PubChem CID 175072246) has the molecular formula C18H23Cl2N2O6P and a molecular weight of 465.27 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
PubChem CID175072246
Molecular FormulaC18H23Cl2N2O6P
Molecular Weight465.27 g/mol
Exact Mass464.07
IUPAC Name3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCCOP(=O)(COc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1)OCC
InChIInChI=1S/C18H23Cl2N2O6P/c1-5-26-29(24,27-6-2)10-25-12-7-14(19)17(15(20)8-12)28-16-9-13(11(3)4)18(23)22-21-16/h7-9,11H,5-6,10H2,1-4H3,(H,22,23)
InChIKeyFBLJDJCCCWOEKJ-UHFFFAOYSA-N
XLogP5.59
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 141161888
[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
CID 155637453
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 15981207
5-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2-oxazol-3-one
CID 146402576
3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 177323780
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
CID 155296007
3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
CID 167126243
2-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazin-6-yl]acetonitrile
CID 159467590
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
CID 90077926
2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid
CID 91399578
3-[2,6-dichloro-4-(1-methyl-2H-pyridin-2-yl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
CID 175803457
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one (CID 175072246) is 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one is CCOP(=O)(COc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1)OCC.
What is the InChIKey of 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is FBLJDJCCCWOEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N2O6P/c1-5-26-29(24,27-6-2)10-25-12-7-14(19)17(15(20)8-12)28-16-9-13(11(3)4)18(23)22-21-16/h7-9,11H,5-6,10H2,1-4H3,(H,22,23).
What are the key properties of 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 465.27 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 175072246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).