2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

C27H17Cl3F8N4O4 — CID 160842098

IUPAC2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC=C(Cl)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H10Cl2F4N2O2.C12H7ClF4N2O2/c1-7(16)6-25-13-4-12(11(18)3-10(13)17)23-14(24)8(2)9(5-22-23)15(19,20)21;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h3-5H,1,6H2,2H3;2-4,20H,1H3
InChIKeySIDWLGYHUYHVCV-UHFFFAOYSA-N
MW719.80 g/mol
LogP7.54
Rot. Bonds5

About 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one

2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 160842098) has the molecular formula C27H17Cl3F8N4O4 and a molecular weight of 719.80 g/mol. Its IUPAC name is 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID160842098
Molecular FormulaC27H17Cl3F8N4O4
Molecular Weight719.80 g/mol
Exact Mass718.02
IUPAC Name2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
SMILESC=C(Cl)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H10Cl2F4N2O2.C12H7ClF4N2O2/c1-7(16)6-25-13-4-12(11(18)3-10(13)17)23-14(24)8(2)9(5-22-23)15(19,20)21;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h3-5H,1,6H2,2H3;2-4,20H,1H3
InChIKeySIDWLGYHUYHVCV-UHFFFAOYSA-N
XLogP7.54
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one with MolForge

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Related Compounds

2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 22898321
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
2-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 18689486
diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 22003549
2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetaldehyde
CID 18689487
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 154029882
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
(2-methoxy-2-oxoethyl) 2-chloro-3-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]prop-2-enoate
CID 91093253
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
5-bromo-4-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)pyridazin-3-one
CID 22000054
2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one
CID 161134478

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one (CID 160842098) is 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is C=C(Cl)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl.Cc1c(C(F)(F)F)cnn(-c2cc(O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is SIDWLGYHUYHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4N2O2.C12H7ClF4N2O2/c1-7(16)6-25-13-4-12(11(18)3-10(13)17)23-14(24)8(2)9(5-22-23)15(19,20)21;1-5-6(12(15,16)17)4-18-19(11(5)21)9-3-10(20)7(13)2-8(9)14/h3-5H,1,6H2,2H3;2-4,20H,1H3.
What are the key properties of 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one?
2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 719.80 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2-chloroprop-2-enoxy)-2-fluorophenyl]-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 160842098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).