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

C20H19Cl2N3O4 — CID 167126243

IUPAC3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCOc1cc(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)cnc1OC
InChIInChI=1S/C20H19Cl2N3O4/c1-10(2)13-8-17(24-25-19(13)26)29-18-14(21)5-11(6-15(18)22)12-7-16(27-3)20(28-4)23-9-12/h5-10H,1-4H3,(H,25,26)
InChIKeyBXHLPQWGCMWAPE-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.07
Rot. Bonds6

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

3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one (PubChem CID 167126243) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
PubChem CID167126243
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCOc1cc(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)cnc1OC
InChIInChI=1S/C20H19Cl2N3O4/c1-10(2)13-8-17(24-25-19(13)26)29-18-14(21)5-11(6-15(18)22)12-7-16(27-3)20(28-4)23-9-12/h5-10H,1-4H3,(H,25,26)
InChIKeyBXHLPQWGCMWAPE-UHFFFAOYSA-N
XLogP5.07
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one (CID 167126243) is 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one is COc1cc(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)cnc1OC.
What is the InChIKey of 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is BXHLPQWGCMWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-10(2)13-8-17(24-25-19(13)26)29-18-14(21)5-11(6-15(18)22)12-7-16(27-3)20(28-4)23-9-12/h5-10H,1-4H3,(H,25,26).
What are the key properties of 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one?
3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 436.30 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(5,6-dimethoxy-3-pyridinyl)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 167126243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).