6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one

C21H18ClFN2O3 — CID 91040632

IUPAC6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one
SMILESCc1ccccc1-n1nc(CC2(c3ccc(F)cc3Cl)OCCO2)ccc1=O
InChIInChI=1S/C21H18ClFN2O3/c1-14-4-2-3-5-19(14)25-20(26)9-7-16(24-25)13-21(27-10-11-28-21)17-8-6-15(23)12-18(17)22/h2-9,12H,10-11,13H2,1H3
InChIKeyNPGYOOSNVCALAW-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.78
Rot. Bonds4

About 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one

6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one (PubChem CID 91040632) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one
PubChem CID91040632
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one
SMILESCc1ccccc1-n1nc(CC2(c3ccc(F)cc3Cl)OCCO2)ccc1=O
InChIInChI=1S/C21H18ClFN2O3/c1-14-4-2-3-5-19(14)25-20(26)9-7-16(24-25)13-21(27-10-11-28-21)17-8-6-15(23)12-18(17)22/h2-9,12H,10-11,13H2,1H3
InChIKeyNPGYOOSNVCALAW-UHFFFAOYSA-N
XLogP3.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one (CID 91040632) is 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one is Cc1ccccc1-n1nc(CC2(c3ccc(F)cc3Cl)OCCO2)ccc1=O.
What is the InChIKey of 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one?
The InChIKey is NPGYOOSNVCALAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-14-4-2-3-5-19(14)25-20(26)9-7-16(24-25)13-21(27-10-11-28-21)17-8-6-15(23)12-18(17)22/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one?
6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one has a molecular weight of 400.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chloro-4-fluorophenyl)-1,3-dioxolan-2-yl]methyl]-2-(2-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 91040632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).