3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one

C20H16Cl2N2O3 — CID 70137016

IUPAC3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(C(=O)c2c(Cl)cc(C)cc2Cl)cc1Cc1ccc(=O)[nH]n1
InChIInChI=1S/C20H16Cl2N2O3/c1-11-7-15(21)19(16(22)8-11)20(26)12-3-5-17(27-2)13(9-12)10-14-4-6-18(25)24-23-14/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHKEMCLHZRPVMBR-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.22
Rot. Bonds5

About 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one

3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one (PubChem CID 70137016) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one
PubChem CID70137016
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one
SMILESCOc1ccc(C(=O)c2c(Cl)cc(C)cc2Cl)cc1Cc1ccc(=O)[nH]n1
InChIInChI=1S/C20H16Cl2N2O3/c1-11-7-15(21)19(16(22)8-11)20(26)12-3-5-17(27-2)13(9-12)10-14-4-6-18(25)24-23-14/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyHKEMCLHZRPVMBR-UHFFFAOYSA-N
XLogP4.22
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-hydroxy-2-methoxyphenyl)methyl]-1H-pyridazin-6-one;hydrochloride
CID 14333139
3-[[3-chloro-5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
CID 67722117
3-[[3-chloro-5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1H-pyridazin-6-one
CID 67722064
3-[[4-(4-chlorobenzoyl)naphthalen-2-yl]methyl]-1H-pyridazin-6-one
CID 18440189
(3,4-dichlorophenyl)-(2-methoxy-5-methylphenyl)methanone
CID 43625949
(3,4-diethylphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115481824
5-[[5-(2-chloro-4-fluorobenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one
CID 67603494
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
3-[[3-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]phenyl]methyl]-1H-pyridazin-6-one
CID 10926721
3-bromo-4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzamide
CID 18440040
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
(4-chloro-3-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115781862

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one (CID 70137016) is 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one is COc1ccc(C(=O)c2c(Cl)cc(C)cc2Cl)cc1Cc1ccc(=O)[nH]n1.
What is the InChIKey of 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is HKEMCLHZRPVMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-11-7-15(21)19(16(22)8-11)20(26)12-3-5-17(27-2)13(9-12)10-14-4-6-18(25)24-23-14/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one?
3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 403.27 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,6-dichloro-4-methylbenzoyl)-2-methoxyphenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70137016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).