2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione

C22H16Cl2N4O4 — CID 163812091

IUPAC2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione
SMILESCC1=NN(c2cc(Cl)c(OC3=NCC(=O)C(Cc4ccccn4)=C3)c(Cl)c2)C(=O)CC1=O
InChIInChI=1S/C22H16Cl2N4O4/c1-12-18(29)10-21(31)28(27-12)15-8-16(23)22(17(24)9-15)32-20-7-13(19(30)11-26-20)6-14-4-2-3-5-25-14/h2-5,7-9H,6,10-11H2,1H3
InChIKeyIPEBDDQXPUOWRX-UHFFFAOYSA-N
MW471.30 g/mol
LogP3.60
Rot. Bonds4

About 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione

2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione (PubChem CID 163812091) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione
PubChem CID163812091
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione
SMILESCC1=NN(c2cc(Cl)c(OC3=NCC(=O)C(Cc4ccccn4)=C3)c(Cl)c2)C(=O)CC1=O
InChIInChI=1S/C22H16Cl2N4O4/c1-12-18(29)10-21(31)28(27-12)15-8-16(23)22(17(24)9-15)32-20-7-13(19(30)11-26-20)6-14-4-2-3-5-25-14/h2-5,7-9H,6,10-11H2,1H3
InChIKeyIPEBDDQXPUOWRX-UHFFFAOYSA-N
XLogP3.60
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione (CID 163812091) is 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione is CC1=NN(c2cc(Cl)c(OC3=NCC(=O)C(Cc4ccccn4)=C3)c(Cl)c2)C(=O)CC1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione?
The InChIKey is IPEBDDQXPUOWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c1-12-18(29)10-21(31)28(27-12)15-8-16(23)22(17(24)9-15)32-20-7-13(19(30)11-26-20)6-14-4-2-3-5-25-14/h2-5,7-9H,6,10-11H2,1H3.
What are the key properties of 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione?
2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione has a molecular weight of 471.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-oxo-4-(pyridin-2-ylmethyl)-2H-pyridin-6-yl]oxy]phenyl]-6-methylpyridazine-3,5-dione is sourced from PubChem (CID 163812091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).